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

C17H22N2 — CID 62988549

IUPAC4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine
SMILESCc1ccc(NCCC(C)c2ccccc2)c(N)c1
InChIInChI=1S/C17H22N2/c1-13-8-9-17(16(18)12-13)19-11-10-14(2)15-6-4-3-5-7-15/h3-9,12,14,19H,10-11,18H2,1-2H3
InChIKeyRYLKOUDCWPOPLH-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.18
Rot. Bonds5

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

4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine (PubChem CID 62988549) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine
PubChem CID62988549
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine
SMILESCc1ccc(NCCC(C)c2ccccc2)c(N)c1
InChIInChI=1S/C17H22N2/c1-13-8-9-17(16(18)12-13)19-11-10-14(2)15-6-4-3-5-7-15/h3-9,12,14,19H,10-11,18H2,1-2H3
InChIKeyRYLKOUDCWPOPLH-UHFFFAOYSA-N
XLogP4.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine (CID 62988549) is 4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine is Cc1ccc(NCCC(C)c2ccccc2)c(N)c1.
What is the InChIKey of 4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine?
The InChIKey is RYLKOUDCWPOPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-13-8-9-17(16(18)12-13)19-11-10-14(2)15-6-4-3-5-7-15/h3-9,12,14,19H,10-11,18H2,1-2H3.
What are the key properties of 4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine?
4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine has a molecular weight of 254.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 62988549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).