4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine

C50H58N4 — CID 130421309

IUPAC4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine
SMILESCCCCNc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(C(N)CCC)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1
InChIInChI=1S/C50H58N4/c1-9-11-29-52-43-19-25-45(26-20-43)54(47-22-14-35(4)37(6)33-47)50-28-18-42(31-39(50)8)41-17-27-49(38(7)30-41)53(46-21-13-34(3)36(5)32-46)44-23-15-40(16-24-44)48(51)12-10-2/h13-28,30-33,48,52H,9-12,29,51H2,1-8H3
InChIKeyIYQGTKHHZALYSE-UHFFFAOYSA-N
MW715.04 g/mol
LogP14.16
Rot. Bonds14

About 4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine

4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine (PubChem CID 130421309) has the molecular formula C50H58N4 and a molecular weight of 715.04 g/mol. Its IUPAC name is 4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine
PubChem CID130421309
Molecular FormulaC50H58N4
Molecular Weight715.04 g/mol
Exact Mass714.47
IUPAC Name4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine
SMILESCCCCNc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(C(N)CCC)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1
InChIInChI=1S/C50H58N4/c1-9-11-29-52-43-19-25-45(26-20-43)54(47-22-14-35(4)37(6)33-47)50-28-18-42(31-39(50)8)41-17-27-49(38(7)30-41)53(46-21-13-34(3)36(5)32-46)44-23-15-40(16-24-44)48(51)12-10-2/h13-28,30-33,48,52H,9-12,29,51H2,1-8H3
InChIKeyIYQGTKHHZALYSE-UHFFFAOYSA-N
XLogP14.16
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.04
LogP ≤ 514.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-3,4-dimethylaniline
CID 18381200
N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline
CID 20617990
N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 71277282
(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline
CID 22900173
1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589
2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832
N-heptyl-3,4-dimethylaniline
CID 43129292
3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine
CID 20761203
4-(1-aminododecyl)-N,N-dimethylaniline
CID 154320367
N,N-diethyl-2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]aniline
CID 20761159
4-[(1R)-1-aminohexyl]-N-benzylaniline
CID 171201539

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine (CID 130421309) is 4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine is CCCCNc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(C(N)CCC)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1.
What is the InChIKey of 4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine?
The InChIKey is IYQGTKHHZALYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N4/c1-9-11-29-52-43-19-25-45(26-20-43)54(47-22-14-35(4)37(6)33-47)50-28-18-42(31-39(50)8)41-17-27-49(38(7)30-41)53(46-21-13-34(3)36(5)32-46)44-23-15-40(16-24-44)48(51)12-10-2/h13-28,30-33,48,52H,9-12,29,51H2,1-8H3.
What are the key properties of 4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine?
4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine has a molecular weight of 715.04 g/mol, XLogP of 14.16, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-[4-(1-aminobutyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-1-N-butyl-4-N-(3,4-dimethylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 130421309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).