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

C49H86N6 — CID 157426690

IUPAC1-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
SMILESCC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1.CCC(C)Nc1ccc(NC(C)CC)cc1.CCC(C)Nc1ccccc1NC(CC)CC
InChIInChI=1S/C20H36N2.C15H26N2.C14H24N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4;1-5-12(4)16-14-10-8-9-11-15(14)17-13(6-2)7-3;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;8-13,16-17H,5-7H2,1-4H3;7-12,15-16H,5-6H2,1-4H3
InChIKeyBQASIFCOHSPHSX-UHFFFAOYSA-N
MW759.27 g/mol
LogP14.76
Rot. Bonds23

About 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

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 (PubChem CID 157426690) has the molecular formula C49H86N6 and a molecular weight of 759.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID157426690
Molecular FormulaC49H86N6
Molecular Weight759.27 g/mol
Exact Mass758.69
IUPAC Name1-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
SMILESCC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1.CCC(C)Nc1ccc(NC(C)CC)cc1.CCC(C)Nc1ccccc1NC(CC)CC
InChIInChI=1S/C20H36N2.C15H26N2.C14H24N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4;1-5-12(4)16-14-10-8-9-11-15(14)17-13(6-2)7-3;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;8-13,16-17H,5-7H2,1-4H3;7-12,15-16H,5-6H2,1-4H3
InChIKeyBQASIFCOHSPHSX-UHFFFAOYSA-N
XLogP14.76
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.27
LogP ≤ 514.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
2-methyl-N-(5-methylhexan-2-yl)aniline
CID 43095435
N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43718167
2-bromo-N-butan-2-ylaniline
CID 43194515
2-(pentan-3-ylamino)benzenethiol
CID 13416430
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-[4-(butan-2-ylamino)phenyl]-3-phenylurea
CID 112980502
1-N-butan-2-yl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 21430110
2-tert-butyl-N-pentan-3-ylaniline
CID 43682945

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1.CCC(C)Nc1ccc(NC(C)CC)cc1.CCC(C)Nc1ccccc1NC(CC)CC.
What is the InChIKey of 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?
The InChIKey is BQASIFCOHSPHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2.C15H26N2.C14H24N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4;1-5-12(4)16-14-10-8-9-11-15(14)17-13(6-2)7-3;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;8-13,16-17H,5-7H2,1-4H3;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-butan-2-yl-2-N-pentan-3-ylbenzene-1,2-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-butan-2-yl-2-N-pentan-3-ylbenzene-1,2-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine has a molecular weight of 759.27 g/mol, XLogP of 14.76, 23 rotatable bonds, 6 hydrogen bond donors, and 6 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-butan-2-yl-2-N-pentan-3-ylbenzene-1,2-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 157426690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).