1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine

C17H22N2 — CID 64584977

IUPAC1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine
SMILESCCCCN(c1ccccc1)c1ccc(C)c(N)c1
InChIInChI=1S/C17H22N2/c1-3-4-12-19(15-8-6-5-7-9-15)16-11-10-14(2)17(18)13-16/h5-11,13H,3-4,12,18H2,1-2H3
InChIKeyCZYVIOKDXLMLHS-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.52
Rot. Bonds5

About 1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine

1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine (PubChem CID 64584977) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine
PubChem CID64584977
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine
SMILESCCCCN(c1ccccc1)c1ccc(C)c(N)c1
InChIInChI=1S/C17H22N2/c1-3-4-12-19(15-8-6-5-7-9-15)16-11-10-14(2)17(18)13-16/h5-11,13H,3-4,12,18H2,1-2H3
InChIKeyCZYVIOKDXLMLHS-UHFFFAOYSA-N
XLogP4.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
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 1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine?
The IUPAC name of 1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine (CID 64584977) is 1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine?
The canonical SMILES for 1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine is CCCCN(c1ccccc1)c1ccc(C)c(N)c1.
What is the InChIKey of 1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine?
The InChIKey is CZYVIOKDXLMLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-3-4-12-19(15-8-6-5-7-9-15)16-11-10-14(2)17(18)13-16/h5-11,13H,3-4,12,18H2,1-2H3.
What are the key properties of 1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine?
1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine has a molecular weight of 254.38 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 64584977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).