(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine

C30H40N2O — CID 70827311

IUPAC(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine
SMILESCCc1cccc(CN(Cc2ccccc2Oc2ccccc2)[C@@H](CC(C)C)CN(C)C)c1
InChIInChI=1S/C30H40N2O/c1-6-25-13-12-14-26(20-25)21-32(28(19-24(2)3)23-31(4)5)22-27-15-10-11-18-30(27)33-29-16-8-7-9-17-29/h7-18,20,24,28H,6,19,21-23H2,1-5H3/t28-/m0/s1
InChIKeyDCZIFHACCBYMLM-NDEPHWFRSA-N
MW444.66 g/mol
LogP7.02
Rot. Bonds12

About (2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine

(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine (PubChem CID 70827311) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is (2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine
PubChem CID70827311
Molecular FormulaC30H40N2O
Molecular Weight444.66 g/mol
Exact Mass444.31
IUPAC Name(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine
SMILESCCc1cccc(CN(Cc2ccccc2Oc2ccccc2)[C@@H](CC(C)C)CN(C)C)c1
InChIInChI=1S/C30H40N2O/c1-6-25-13-12-14-26(20-25)21-32(28(19-24(2)3)23-31(4)5)22-27-15-10-11-18-30(27)33-29-16-8-7-9-17-29/h7-18,20,24,28H,6,19,21-23H2,1-5H3/t28-/m0/s1
InChIKeyDCZIFHACCBYMLM-NDEPHWFRSA-N
XLogP7.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine
CID 143169792
2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile
CID 70827313
2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol
CID 87074408
(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
CID 70827275
acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine
CID 143169675
(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine
CID 58597984
(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine
CID 143169843
2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]propane-1,2-diamine
CID 58597867
2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol
CID 66613163
N-[[2-(3-ethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282324
(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine
CID 58597938
1-[3-[(2-ethylphenoxy)methyl]phenyl]-N,N-dimethylmethanamine
CID 52935326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine?
The IUPAC name of (2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine (CID 70827311) is (2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine is CCc1cccc(CN(Cc2ccccc2Oc2ccccc2)[C@@H](CC(C)C)CN(C)C)c1.
What is the InChIKey of (2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine?
The InChIKey is DCZIFHACCBYMLM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H40N2O/c1-6-25-13-12-14-26(20-25)21-32(28(19-24(2)3)23-31(4)5)22-27-15-10-11-18-30(27)33-29-16-8-7-9-17-29/h7-18,20,24,28H,6,19,21-23H2,1-5H3/t28-/m0/s1.
What are the key properties of (2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine?
(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine has a molecular weight of 444.66 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine is sourced from PubChem (CID 70827311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).