4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine

C20H28N2 — CID 19781413

IUPAC4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine
SMILESCCC(C)CC(CC)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H28N2/c1-4-16(3)15-17(5-2)21-19-11-13-20(14-12-19)22-18-9-7-6-8-10-18/h6-14,16-17,21-22H,4-5,15H2,1-3H3
InChIKeyJCUPIJRYEJIKCX-UHFFFAOYSA-N
MW296.46 g/mol
LogP6.06
Rot. Bonds8

About 4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine

4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine (PubChem CID 19781413) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine
PubChem CID19781413
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine
SMILESCCC(C)CC(CC)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H28N2/c1-4-16(3)15-17(5-2)21-19-11-13-20(14-12-19)22-18-9-7-6-8-10-18/h6-14,16-17,21-22H,4-5,15H2,1-3H3
InChIKeyJCUPIJRYEJIKCX-UHFFFAOYSA-N
XLogP6.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.46
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

N-(5-methylheptan-3-yl)-4-phenylaniline
CID 43716868
4-chloro-N-(5-methylheptan-3-yl)aniline
CID 43109712
4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
CID 129234717
N-(5-methylheptan-3-yl)-3-propan-2-ylaniline
CID 43097145
4-N-(1-aminopropyl)-1-N-phenylbenzene-1,4-diamine
CID 66809670
2-chloro-N-(5-methylheptan-3-yl)aniline
CID 43095365
N-methyl-4-(5-methylheptan-3-ylamino)benzenesulfonamide
CID 43742528
2-[4-(5-methylheptan-3-ylamino)phenyl]acetamide
CID 43724150
3-ethynyl-N-(5-methylheptan-3-yl)aniline
CID 43106510
N-(5-methylheptan-3-yl)-4-(pyrrolidin-1-ylmethyl)aniline
CID 43684561
N-(5-methylheptan-3-yl)-3-methylsulfonylaniline
CID 54861663
1-[2-(5-methylheptan-3-ylamino)phenyl]ethanol
CID 54962781

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine (CID 19781413) is 4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine is CCC(C)CC(CC)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine?
The InChIKey is JCUPIJRYEJIKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-4-16(3)15-17(5-2)21-19-11-13-20(14-12-19)22-18-9-7-6-8-10-18/h6-14,16-17,21-22H,4-5,15H2,1-3H3.
What are the key properties of 4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine?
4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine has a molecular weight of 296.46 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 19781413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).