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

C34H60N4 — CID 19805826

IUPAC1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
SMILESCC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1.CCC(C)Nc1ccc(NC(C)CC)cc1
InChIInChI=1S/C20H36N2.C14H24N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4;1-5-11(3)15-13-7-9-14(10-8-13)16-12(4)6-2/h11-18,21-22H,7-10H2,1-6H3;7-12,15-16H,5-6H2,1-4H3
InChIKeyXHFHVRYODJTAHJ-UHFFFAOYSA-N
MW524.88 g/mol
LogP10.27
Rot. Bonds16

About 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

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 (PubChem CID 19805826) has the molecular formula C34H60N4 and a molecular weight of 524.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
PubChem CID19805826
Molecular FormulaC34H60N4
Molecular Weight524.88 g/mol
Exact Mass524.48
IUPAC Name1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
SMILESCC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1.CCC(C)Nc1ccc(NC(C)CC)cc1
InChIInChI=1S/C20H36N2.C14H24N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4;1-5-11(3)15-13-7-9-14(10-8-13)16-12(4)6-2/h11-18,21-22H,7-10H2,1-6H3;7-12,15-16H,5-6H2,1-4H3
InChIKeyXHFHVRYODJTAHJ-UHFFFAOYSA-N
XLogP10.27
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 510.27
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
CID 159136598
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N-butan-2-yl-2-N-pentan-3-ylbenzene-1,2-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 157426690
N-(5-methylhexan-2-yl)-4-methylsulfanylaniline
CID 43110507
N-(5-methylhexan-2-yl)-4-pyrrolidin-1-ylaniline
CID 43732186
N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
CID 70605379
1-N-butan-2-yl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 21430110
N-butan-2-yl-4-propoxyaniline
CID 21311789
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
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
N-methyl-4-(5-methylhexan-2-ylamino)benzamide
CID 43683632
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1.CCC(C)Nc1ccc(NC(C)CC)cc1.
What is the InChIKey of 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?
The InChIKey is XHFHVRYODJTAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2.C14H24N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4;1-5-11(3)15-13-7-9-14(10-8-13)16-12(4)6-2/h11-18,21-22H,7-10H2,1-6H3;7-12,15-16H,5-6H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 524.88 g/mol, XLogP of 10.27, 16 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;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 19805826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).