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

C14H24N2 — CID 83142252

IUPAC4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
SMILESCc1ccc(NCC(C)C(C)(C)C)cc1N
InChIInChI=1S/C14H24N2/c1-10-6-7-12(8-13(10)15)16-9-11(2)14(3,4)5/h6-8,11,16H,9,15H2,1-5H3
InChIKeyXPBFAVNLNPDUQF-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.67
Rot. Bonds3

About 4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine

4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine (PubChem CID 83142252) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
PubChem CID83142252
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
SMILESCc1ccc(NCC(C)C(C)(C)C)cc1N
InChIInChI=1S/C14H24N2/c1-10-6-7-12(8-13(10)15)16-9-11(2)14(3,4)5/h6-8,11,16H,9,15H2,1-5H3
InChIKeyXPBFAVNLNPDUQF-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

1-(3-amino-4-methylanilino)-4-methylpentan-2-ol
CID 107151145
2-methoxy-4-N-(2,3,3-trimethylbutyl)benzene-1,4-diamine
CID 83142108
3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142103
2-(3-amino-4-methylanilino)-1-cyclopropylethanol
CID 63295237
4-N-(2,3-dimethylbutyl)benzene-1,2,4-triamine
CID 106750890
3-(3-amino-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115358124
3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 83142598
1-N-(2-methoxyethyl)-4-methylbenzene-1,3-diamine
CID 62911609
1-N-(3,4-dimethylphenyl)propane-1,2-diamine
CID 83695989
2-fluoro-5-(2,3,3-trimethylbutylamino)benzamide
CID 114270471
2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid
CID 83143214
3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline
CID 114270442

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine (CID 83142252) is 4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine is Cc1ccc(NCC(C)C(C)(C)C)cc1N.
What is the InChIKey of 4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
The InChIKey is XPBFAVNLNPDUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-10-6-7-12(8-13(10)15)16-9-11(2)14(3,4)5/h6-8,11,16H,9,15H2,1-5H3.
What are the key properties of 4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-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 4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine is sourced from PubChem (CID 83142252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).