(1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine

C38H48N2O2 — CID 177391195

IUPAC(1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine
SMILESCC(C)[C@@H](COCc1ccccc1)N[C@@H](c1ccccc1)[C@@H](N[C@H](COCc1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C38H48N2O2/c1-29(2)35(27-41-25-31-17-9-5-10-18-31)39-37(33-21-13-7-14-22-33)38(34-23-15-8-16-24-34)40-36(30(3)4)28-42-26-32-19-11-6-12-20-32/h5-24,29-30,35-40H,25-28H2,1-4H3/t35-,36-,37+,38+/m1/s1
InChIKeyICXINNCSYBCIEP-RNATXAOGSA-N
MW564.81 g/mol
LogP8.13
Rot. Bonds17

About (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine

(1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine (PubChem CID 177391195) has the molecular formula C38H48N2O2 and a molecular weight of 564.81 g/mol. Its IUPAC name is (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine
PubChem CID177391195
Molecular FormulaC38H48N2O2
Molecular Weight564.81 g/mol
Exact Mass564.37
IUPAC Name(1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine
SMILESCC(C)[C@@H](COCc1ccccc1)N[C@@H](c1ccccc1)[C@@H](N[C@H](COCc1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C38H48N2O2/c1-29(2)35(27-41-25-31-17-9-5-10-18-31)39-37(33-21-13-7-14-22-33)38(34-23-15-8-16-24-34)40-36(30(3)4)28-42-26-32-19-11-6-12-20-32/h5-24,29-30,35-40H,25-28H2,1-4H3/t35-,36-,37+,38+/m1/s1
InChIKeyICXINNCSYBCIEP-RNATXAOGSA-N
XLogP8.13
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine with MolForge

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Related Compounds

N-[(1R,2S)-1,2-diphenyl-2-phenylmethoxyethyl]propan-2-amine
CID 15722769
1-(2-methylpentan-3-ylamino)-3-phenylmethoxypropan-2-ol
CID 61469295
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2-ethyl-3-methylbutoxy)methylbenzene
CID 90754542
1,1-difluoro-N-(1-phenylmethoxypropan-2-yl)propan-2-amine
CID 130950125
[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene
CID 172547820
(1R,2S)-N-benzyl-1-phenyl-2,3-bis(phenylmethoxy)propan-1-amine
CID 11812191
N-methyl-1,3-bis(phenylmethoxy)propan-2-amine
CID 20583824
(2R)-4-methyl-1-phenylmethoxy-N-propan-2-ylpentan-2-amine
CID 168776237
3-N-(1-phenylmethoxypropan-2-yl)butane-2,3-diamine
CID 130995877
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
2,2-di(propan-2-yloxy)ethoxymethylbenzene
CID 102410390

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine?
The IUPAC name of (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine (CID 177391195) is (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine?
The canonical SMILES for (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine is CC(C)[C@@H](COCc1ccccc1)N[C@@H](c1ccccc1)[C@@H](N[C@H](COCc1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine?
The InChIKey is ICXINNCSYBCIEP-RNATXAOGSA-N. The full InChI is InChI=1S/C38H48N2O2/c1-29(2)35(27-41-25-31-17-9-5-10-18-31)39-37(33-21-13-7-14-22-33)38(34-23-15-8-16-24-34)40-36(30(3)4)28-42-26-32-19-11-6-12-20-32/h5-24,29-30,35-40H,25-28H2,1-4H3/t35-,36-,37+,38+/m1/s1.
What are the key properties of (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine?
(1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine has a molecular weight of 564.81 g/mol, XLogP of 8.13, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine is sourced from PubChem (CID 177391195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).