1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine

C40H72N4 — CID 159136598

IUPAC1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
SMILESCC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1.CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1
InChIInChI=1S/2C20H36N2/c2*1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h2*11-18,21-22H,7-10H2,1-6H3
InChIKeyKHOKEEVGTYZQGG-UHFFFAOYSA-N
MW609.04 g/mol
LogP12.32
Rot. Bonds20

About 1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine

1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine (PubChem CID 159136598) has the molecular formula C40H72N4 and a molecular weight of 609.04 g/mol. Its IUPAC name is 1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
PubChem CID159136598
Molecular FormulaC40H72N4
Molecular Weight609.04 g/mol
Exact Mass608.58
IUPAC Name1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
SMILESCC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1.CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1
InChIInChI=1S/2C20H36N2/c2*1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h2*11-18,21-22H,7-10H2,1-6H3
InChIKeyKHOKEEVGTYZQGG-UHFFFAOYSA-N
XLogP12.32
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.04
LogP ≤ 512.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 19805826
N-(5-methylhexan-2-yl)-4-methylsulfanylaniline
CID 43110507
N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
CID 70605379
N-(5-methylhexan-2-yl)-4-pyrrolidin-1-ylaniline
CID 43732186
N-methyl-4-(5-methylhexan-2-ylamino)benzamide
CID 43683632
4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
CID 170570801
1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea
CID 43744375
4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine
CID 106750847
N,N-dimethyl-4-(5-methylhexan-2-ylamino)benzamide
CID 43681981
4-fluoro-3-methyl-N-(5-methylhexan-2-yl)aniline
CID 63478411
3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 43716218
3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 63464565

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine (CID 159136598) is 1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine is CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1.CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1.
What is the InChIKey of 1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine?
The InChIKey is KHOKEEVGTYZQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H36N2/c2*1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h2*11-18,21-22H,7-10H2,1-6H3.
What are the key properties of 1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine?
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine has a molecular weight of 609.04 g/mol, XLogP of 12.32, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 159136598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).