(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine

C30H40N2 — CID 58597984

IUPAC(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine
SMILESCC(C)Cc1cccc(CN(Cc2ccccc2)[C@@H](CCc2ccccc2)CN(C)C)c1
InChIInChI=1S/C30H40N2/c1-25(2)20-28-16-11-17-29(21-28)23-32(22-27-14-9-6-10-15-27)30(24-31(3)4)19-18-26-12-7-5-8-13-26/h5-17,21,25,30H,18-20,22-24H2,1-4H3/t30-/m0/s1
InChIKeyCIMKSXOWIBKFKN-PMERELPUSA-N
MW428.66 g/mol
LogP6.45
Rot. Bonds12

About (2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine

(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine (PubChem CID 58597984) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is (2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine
PubChem CID58597984
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine
SMILESCC(C)Cc1cccc(CN(Cc2ccccc2)[C@@H](CCc2ccccc2)CN(C)C)c1
InChIInChI=1S/C30H40N2/c1-25(2)20-28-16-11-17-29(21-28)23-32(22-27-14-9-6-10-15-27)30(24-31(3)4)19-18-26-12-7-5-8-13-26/h5-17,21,25,30H,18-20,22-24H2,1-4H3/t30-/m0/s1
InChIKeyCIMKSXOWIBKFKN-PMERELPUSA-N
XLogP6.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]propane-1,2-diamine
CID 58597867
(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
CID 70827275
(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-methylbutyl)-3-(2-methylpropyl)benzene;1-(3-methylbutyl)-4-(2-methylpropyl)benzene
CID 158814859
1-(3-methylbutyl)-3-(2-phenylethyl)benzene
CID 170689671
ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine
CID 143169792
acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine
CID 143169675
2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol
CID 87074408
(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine
CID 70827311
(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol
CID 12990031
2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile
CID 70827313
1-[3-(2-methylpropyl)phenyl]-3-phenylpropan-1-amine
CID 116544087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine?
The IUPAC name of (2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine (CID 58597984) is (2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine?
The canonical SMILES for (2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine is CC(C)Cc1cccc(CN(Cc2ccccc2)[C@@H](CCc2ccccc2)CN(C)C)c1.
What is the InChIKey of (2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine?
The InChIKey is CIMKSXOWIBKFKN-PMERELPUSA-N. The full InChI is InChI=1S/C30H40N2/c1-25(2)20-28-16-11-17-29(21-28)23-32(22-27-14-9-6-10-15-27)30(24-31(3)4)19-18-26-12-7-5-8-13-26/h5-17,21,25,30H,18-20,22-24H2,1-4H3/t30-/m0/s1.
What are the key properties of (2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine?
(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine has a molecular weight of 428.66 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine is sourced from PubChem (CID 58597984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).