(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine

C27H34N2 — CID 70827275

IUPAC(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
SMILESCCc1cccc(CN(Cc2ccccc2)[C@@H](Cc2ccccc2)CN(C)C)c1
InChIInChI=1S/C27H34N2/c1-4-23-16-11-17-26(18-23)21-29(20-25-14-9-6-10-15-25)27(22-28(2)3)19-24-12-7-5-8-13-24/h5-18,27H,4,19-22H2,1-3H3/t27-/m0/s1
InChIKeyODMRDULJKDTIHD-MHZLTWQESA-N
MW386.58 g/mol
LogP5.42
Rot. Bonds10

About (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine

(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine (PubChem CID 70827275) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
PubChem CID70827275
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
SMILESCCc1cccc(CN(Cc2ccccc2)[C@@H](Cc2ccccc2)CN(C)C)c1
InChIInChI=1S/C27H34N2/c1-4-23-16-11-17-26(18-23)21-29(20-25-14-9-6-10-15-25)27(22-28(2)3)19-24-12-7-5-8-13-24/h5-18,27H,4,19-22H2,1-3H3/t27-/m0/s1
InChIKeyODMRDULJKDTIHD-MHZLTWQESA-N
XLogP5.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine with MolForge

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Related Compounds

(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine
CID 58597984
2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]propane-1,2-diamine
CID 58597867
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
(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
N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane
CID 143170387
2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol
CID 87074408
N'-[(3-ethylphenyl)methyl]-N,N-dimethyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 70827105
(2R)-N,N-dibenzyl-1-phenylpent-4-en-2-amine
CID 162403052
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
The IUPAC name of (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine (CID 70827275) is (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
The canonical SMILES for (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine is CCc1cccc(CN(Cc2ccccc2)[C@@H](Cc2ccccc2)CN(C)C)c1.
What is the InChIKey of (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
The InChIKey is ODMRDULJKDTIHD-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34N2/c1-4-23-16-11-17-26(18-23)21-29(20-25-14-9-6-10-15-25)27(22-28(2)3)19-24-12-7-5-8-13-24/h5-18,27H,4,19-22H2,1-3H3/t27-/m0/s1.
What are the key properties of (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine has a molecular weight of 386.58 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 70827275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).