4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine

C19H26N2 — CID 70145263

IUPAC4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine
SMILESCCCCCC(C)Nc1ccc(N)c(-c2ccccc2)c1
InChIInChI=1S/C19H26N2/c1-3-4-6-9-15(2)21-17-12-13-19(20)18(14-17)16-10-7-5-8-11-16/h5,7-8,10-15,21H,3-4,6,9,20H2,1-2H3
InChIKeyRMSCZQAQGULGDB-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.32
Rot. Bonds7

About 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine

4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine (PubChem CID 70145263) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine
PubChem CID70145263
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine
SMILESCCCCCC(C)Nc1ccc(N)c(-c2ccccc2)c1
InChIInChI=1S/C19H26N2/c1-3-4-6-9-15(2)21-17-12-13-19(20)18(14-17)16-10-7-5-8-11-16/h5,7-8,10-15,21H,3-4,6,9,20H2,1-2H3
InChIKeyRMSCZQAQGULGDB-UHFFFAOYSA-N
XLogP5.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
ethyl 2-amino-5-(heptan-2-ylamino)benzoate
CID 63423299
4-N-pentan-2-ylbenzene-1,2,4-triamine
CID 106750233
4-N-hexan-2-yl-2-propan-2-yloxybenzene-1,4-diamine
CID 83002251
3-(heptan-2-ylamino)phenol
CID 43207062
3-(octan-2-ylamino)phenol
CID 43130083
N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline
CID 43745296
N-heptan-2-ylquinoxalin-6-amine
CID 54863501
N-nonan-2-yl-3-(1H-pyrazol-5-yl)aniline
CID 43745382
2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine
CID 43676290
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
2-chloro-5-(heptan-2-ylamino)benzamide
CID 43713383

Frequently Asked Questions

What is the IUPAC name of 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine (CID 70145263) is 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine is CCCCCC(C)Nc1ccc(N)c(-c2ccccc2)c1.
What is the InChIKey of 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine?
The InChIKey is RMSCZQAQGULGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-3-4-6-9-15(2)21-17-12-13-19(20)18(14-17)16-10-7-5-8-11-16/h5,7-8,10-15,21H,3-4,6,9,20H2,1-2H3.
What are the key properties of 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine?
4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine has a molecular weight of 282.43 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-heptan-2-yl-2-phenylbenzene-1,4-diamine is sourced from PubChem (CID 70145263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).