4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine

C34H58N4 — CID 126713435

IUPAC4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine
SMILESCC(C)CC(C)Nc1ccc(NCCCCCCCCCCNc2ccc(NC(C)CC(C)C)cc2)cc1
InChIInChI=1S/C34H58N4/c1-27(2)25-29(5)37-33-19-15-31(16-20-33)35-23-13-11-9-7-8-10-12-14-24-36-32-17-21-34(22-18-32)38-30(6)26-28(3)4/h15-22,27-30,35-38H,7-14,23-26H2,1-6H3
InChIKeyHVYKEWRPXLMGEY-UHFFFAOYSA-N
MW522.87 g/mol
LogP10.02
Rot. Bonds21

About 4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine

4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine (PubChem CID 126713435) has the molecular formula C34H58N4 and a molecular weight of 522.87 g/mol. Its IUPAC name is 4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine
PubChem CID126713435
Molecular FormulaC34H58N4
Molecular Weight522.87 g/mol
Exact Mass522.47
IUPAC Name4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine
SMILESCC(C)CC(C)Nc1ccc(NCCCCCCCCCCNc2ccc(NC(C)CC(C)C)cc2)cc1
InChIInChI=1S/C34H58N4/c1-27(2)25-29(5)37-33-19-15-31(16-20-33)35-23-13-11-9-7-8-10-12-14-24-36-32-17-21-34(22-18-32)38-30(6)26-28(3)4/h15-22,27-30,35-38H,7-14,23-26H2,1-6H3
InChIKeyHVYKEWRPXLMGEY-UHFFFAOYSA-N
XLogP10.02
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.87
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-methylpentan-2-yl)-1-N-[4-(4-methylpentan-2-ylamino)phenyl]benzene-1,4-diamine
CID 10981440
4-N-(6-methylheptyl)benzene-1,4-diamine
CID 141141781
3-fluoro-4-methyl-N-(4-methylpentan-2-yl)aniline
CID 43098407
N-(18-methylnonadecyl)aniline;hydrochloride
CID 173012868
4-N,4-N-diethyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 43680171
4-(12-methyltridecylamino)benzoic acid
CID 21057297
5-N-(7-methyloctyl)pyridine-2,5-diamine
CID 107814726
1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 178132403
2-methyl-5-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43203342
3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
CID 43119238
1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea
CID 43744400
4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
CID 170570875

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine?
The IUPAC name of 4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine (CID 126713435) is 4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine is CC(C)CC(C)Nc1ccc(NCCCCCCCCCCNc2ccc(NC(C)CC(C)C)cc2)cc1.
What is the InChIKey of 4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine?
The InChIKey is HVYKEWRPXLMGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4/c1-27(2)25-29(5)37-33-19-15-31(16-20-33)35-23-13-11-9-7-8-10-12-14-24-36-32-17-21-34(22-18-32)38-30(6)26-28(3)4/h15-22,27-30,35-38H,7-14,23-26H2,1-6H3.
What are the key properties of 4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine?
4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine has a molecular weight of 522.87 g/mol, XLogP of 10.02, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine is sourced from PubChem (CID 126713435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).