3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine

C14H24N2 — CID 83142598

IUPAC3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
SMILESCc1cccc(N)c1NCC(C)C(C)(C)C
InChIInChI=1S/C14H24N2/c1-10-7-6-8-12(15)13(10)16-9-11(2)14(3,4)5/h6-8,11,16H,9,15H2,1-5H3
InChIKeyJNMIPGVCRFCKJD-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.67
Rot. Bonds3

About 3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine

3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine (PubChem CID 83142598) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
PubChem CID83142598
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
SMILESCc1cccc(N)c1NCC(C)C(C)(C)C
InChIInChI=1S/C14H24N2/c1-10-7-6-8-12(15)13(10)16-9-11(2)14(3,4)5/h6-8,11,16H,9,15H2,1-5H3
InChIKeyJNMIPGVCRFCKJD-UHFFFAOYSA-N
XLogP3.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 82668611
3-chloro-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 83142997
2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine
CID 113333660
2-N-tert-butyl-3-methylbenzene-1,2-diamine
CID 70363393
1-(2-amino-6-methylanilino)-2-methylbutan-2-ol
CID 115550619
(2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol
CID 115550688
3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142103
3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
CID 115550347
2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine
CID 114940564
2-hydrazinyl-3-methylaniline
CID 118990747
3-amino-2-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 83142819
3-methyl-2-N-[(2-methyl-5-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 115126067

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
The IUPAC name of 3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine (CID 83142598) is 3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
The canonical SMILES for 3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine is Cc1cccc(N)c1NCC(C)C(C)(C)C.
What is the InChIKey of 3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
The InChIKey is JNMIPGVCRFCKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-10-7-6-8-12(15)13(10)16-9-11(2)14(3,4)5/h6-8,11,16H,9,15H2,1-5H3.
What are the key properties of 3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine has a molecular weight of 220.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 83142598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).