lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate

C45H66AlLiN2O5 — CID 159737398

IUPAClithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C.COC(=O)c1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.[AlH3].[H-].[Li+]
InChIInChI=1S/C23H31NO3.C22H31NO2.Al.Li.4H/c1-16(2)24(17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23(26)27-5)11-12-22(21)25;1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;;;;;;/h6-12,15-17,20,25H,13-14H2,1-5H3;5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;;;;;;/q;;;+1;;;;-1/t2*20-;;;;;;/m11....../s1
InChIKeyHTNFKXTYTPIFSU-UZIUONFESA-N
MW748.96 g/mol
LogP5.28
Rot. Bonds16

About lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate

lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate (PubChem CID 159737398) has the molecular formula C45H66AlLiN2O5 and a molecular weight of 748.96 g/mol. Its IUPAC name is lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namelithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
PubChem CID159737398
Molecular FormulaC45H66AlLiN2O5
Molecular Weight748.96 g/mol
Exact Mass748.49
IUPAC Namelithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C.COC(=O)c1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.[AlH3].[H-].[Li+]
InChIInChI=1S/C23H31NO3.C22H31NO2.Al.Li.4H/c1-16(2)24(17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23(26)27-5)11-12-22(21)25;1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;;;;;;/h6-12,15-17,20,25H,13-14H2,1-5H3;5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;;;;;;/q;;;+1;;;;-1/t2*20-;;;;;;/m11....../s1
InChIKeyHTNFKXTYTPIFSU-UZIUONFESA-N
XLogP5.28
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.96
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate with MolForge

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Related Compounds

methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691
1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 78147201
(2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
CID 86680237
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;(E)-3-formyloxyprop-2-enoic acid
CID 157342055
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-ethylphenol
CID 22677023
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(propan-2-yloxymethyl)phenol
CID 22735213
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
CID 69343214
4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
CID 18357394
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium
CID 159729907
sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide
CID 161118759
[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate
CID 151257385
4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid
CID 118107967

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate?
The IUPAC name of lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate (CID 159737398) is lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate.
What is the SMILES notation for lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate?
The canonical SMILES for lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate is CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C.COC(=O)c1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate?
The InChIKey is HTNFKXTYTPIFSU-UZIUONFESA-N. The full InChI is InChI=1S/C23H31NO3.C22H31NO2.Al.Li.4H/c1-16(2)24(17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23(26)27-5)11-12-22(21)25;1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;;;;;;/h6-12,15-17,20,25H,13-14H2,1-5H3;5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;;;;;;/q;;;+1;;;;-1/t2*20-;;;;;;/m11....../s1.
What are the key properties of lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate?
lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate has a molecular weight of 748.96 g/mol, XLogP of 5.28, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate is sourced from PubChem (CID 159737398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).