N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine

C15H26N2 — CID 107442499

IUPACN'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
SMILESCc1cccc([C@H](C)NCC(CN)C(C)C)c1
InChIInChI=1S/C15H26N2/c1-11(2)15(9-16)10-17-13(4)14-7-5-6-12(3)8-14/h5-8,11,13,15,17H,9-10,16H2,1-4H3/t13-,15?/m0/s1
InChIKeyBIUTXNWSVXIHJI-CFMCSPIPSA-N
MW234.39 g/mol
LogP2.88
Rot. Bonds6

About N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine

N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine (PubChem CID 107442499) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
PubChem CID107442499
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC NameN'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
SMILESCc1cccc([C@H](C)NCC(CN)C(C)C)c1
InChIInChI=1S/C15H26N2/c1-11(2)15(9-16)10-17-13(4)14-7-5-6-12(3)8-14/h5-8,11,13,15,17H,9-10,16H2,1-4H3/t13-,15?/m0/s1
InChIKeyBIUTXNWSVXIHJI-CFMCSPIPSA-N
XLogP2.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-propan-2-yl-N'-[1-[3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine
CID 107441658
(2R)-1-[[(1R)-1-(3-methylphenyl)ethyl]amino]propan-2-ol
CID 93288092
N-[(1S)-1-(3-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 81364263
[1-(3-methylphenyl)ethylamino]methanolate
CID 163854725
N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441990
3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide
CID 97103929
2-propan-2-yl-N'-[1-(4-propan-2-yloxyphenyl)ethyl]propane-1,3-diamine
CID 107441417
1-(4-chlorophenyl)-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethanol
CID 81360889
1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine
CID 135350026
1-(3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 116945810
N',N'-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]ethane-1,2-diamine
CID 81361227
1-(diethylamino)-3-[[(1S)-1-(3-methylphenyl)ethyl]amino]propan-2-ol
CID 81361333

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine (CID 107442499) is N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine is Cc1cccc([C@H](C)NCC(CN)C(C)C)c1.
What is the InChIKey of N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is BIUTXNWSVXIHJI-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H26N2/c1-11(2)15(9-16)10-17-13(4)14-7-5-6-12(3)8-14/h5-8,11,13,15,17H,9-10,16H2,1-4H3/t13-,15?/m0/s1.
What are the key properties of N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 234.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 107442499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).