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

C29H50N2 — CID 143169792

IUPACethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine
SMILESCC.CC.CCc1cccc(CN(Cc2ccccc2C)[C@@H](CC(C)C)CN(C)C)c1
InChIInChI=1S/C25H38N2.2C2H6/c1-7-22-12-10-13-23(16-22)17-27(18-24-14-9-8-11-21(24)4)25(15-20(2)3)19-26(5)6;2*1-2/h8-14,16,20,25H,7,15,17-19H2,1-6H3;2*1-2H3/t25-;;/m0../s1
InChIKeySRYHSLVDOQUEBE-WLOLSGMKSA-N
MW426.73 g/mol
LogP7.59
Rot. Bonds10

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

ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine (PubChem CID 143169792) has the molecular formula C29H50N2 and a molecular weight of 426.73 g/mol. Its IUPAC name is ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine.

Molecular Properties

Compound Nameethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine
PubChem CID143169792
Molecular FormulaC29H50N2
Molecular Weight426.73 g/mol
Exact Mass426.40
IUPAC Nameethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine
SMILESCC.CC.CCc1cccc(CN(Cc2ccccc2C)[C@@H](CC(C)C)CN(C)C)c1
InChIInChI=1S/C25H38N2.2C2H6/c1-7-22-12-10-13-23(16-22)17-27(18-24-14-9-8-11-21(24)4)25(15-20(2)3)19-26(5)6;2*1-2/h8-14,16,20,25H,7,15,17-19H2,1-6H3;2*1-2H3/t25-;;/m0../s1
InChIKeySRYHSLVDOQUEBE-WLOLSGMKSA-N
XLogP7.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile
CID 70827313
(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-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
2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol
CID 87074408
(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
(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine
CID 58597984
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
2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]propane-1,2-diamine
CID 58597867
ethane;1-ethyl-3-(3-methylbutyl)benzene
CID 143683822
(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
(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine?
The IUPAC name of ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine (CID 143169792) is ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine.
What is the SMILES notation for ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine?
The canonical SMILES for ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine is CC.CC.CCc1cccc(CN(Cc2ccccc2C)[C@@H](CC(C)C)CN(C)C)c1.
What is the InChIKey of ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine?
The InChIKey is SRYHSLVDOQUEBE-WLOLSGMKSA-N. The full InChI is InChI=1S/C25H38N2.2C2H6/c1-7-22-12-10-13-23(16-22)17-27(18-24-14-9-8-11-21(24)4)25(15-20(2)3)19-26(5)6;2*1-2/h8-14,16,20,25H,7,15,17-19H2,1-6H3;2*1-2H3/t25-;;/m0../s1.
What are the key properties of ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine?
ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine has a molecular weight of 426.73 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine is sourced from PubChem (CID 143169792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).