1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine

C17H30N2 — CID 115200923

IUPAC1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
SMILESCc1ccc(C(C)(C)CNCCC(C)(C)N)cc1C
InChIInChI=1S/C17H30N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-19-10-9-17(5,6)18/h7-8,11,19H,9-10,12,18H2,1-6H3
InChIKeySWLZBHZZZJSJBH-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.30
Rot. Bonds6

About 1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine

1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine (PubChem CID 115200923) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
PubChem CID115200923
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
SMILESCc1ccc(C(C)(C)CNCCC(C)(C)N)cc1C
InChIInChI=1S/C17H30N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-19-10-9-17(5,6)18/h7-8,11,19H,9-10,12,18H2,1-6H3
InChIKeySWLZBHZZZJSJBH-UHFFFAOYSA-N
XLogP3.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine
CID 115200921
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201587
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
CID 115198160
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613
3-methyl-1-N-(2-methyl-2-pyridin-4-ylpropyl)butane-1,3-diamine
CID 115200944
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
3-[[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]methyl]cyclobutan-1-amine
CID 115214407
1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine
CID 115205521
N'-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196149
2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
CID 115224465
2-[[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]methyl]butan-1-ol
CID 115251143
3-(3,4-dimethylphenyl)-3-methylbutanal
CID 59042199

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine (CID 115200923) is 1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine is Cc1ccc(C(C)(C)CNCCC(C)(C)N)cc1C.
What is the InChIKey of 1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine?
The InChIKey is SWLZBHZZZJSJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-19-10-9-17(5,6)18/h7-8,11,19H,9-10,12,18H2,1-6H3.
What are the key properties of 1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine?
1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine has a molecular weight of 262.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115200923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).