1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine

C19H26FN3 — CID 71091015

IUPAC1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine
SMILESCc1ccc(N(C)c2ccccc2N(C)CCCCN)c(F)c1
InChIInChI=1S/C19H26FN3/c1-15-10-11-17(16(20)14-15)23(3)19-9-5-4-8-18(19)22(2)13-7-6-12-21/h4-5,8-11,14H,6-7,12-13,21H2,1-3H3
InChIKeyUXDGKDRKMJGHJP-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.08
Rot. Bonds7

About 1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine

1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine (PubChem CID 71091015) has the molecular formula C19H26FN3 and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine
PubChem CID71091015
Molecular FormulaC19H26FN3
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine
SMILESCc1ccc(N(C)c2ccccc2N(C)CCCCN)c(F)c1
InChIInChI=1S/C19H26FN3/c1-15-10-11-17(16(20)14-15)23(3)19-9-5-4-8-18(19)22(2)13-7-6-12-21/h4-5,8-11,14H,6-7,12-13,21H2,1-3H3
InChIKeyUXDGKDRKMJGHJP-UHFFFAOYSA-N
XLogP4.08
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-methoxy-5-methylphenyl)-N'-methylbutane-1,4-diamine
CID 94259004
N'-(2,4-dimethoxyphenyl)-N'-methylbutane-1,4-diamine
CID 94264285
4-(aminomethyl)-N-(2-fluorophenyl)-N,2-dimethylaniline
CID 55207918
5-[2-(aminomethyl)-N,4-dimethylanilino]pentan-1-ol
CID 114016676
N'-(2,6-dimethylphenyl)-N'-methylbutane-1,4-diamine
CID 94255608
N'-methyl-N'-(2-propan-2-ylphenyl)propane-1,3-diamine
CID 28772740
2-fluoro-N-(2-fluorophenyl)-4-methyl-N-(4-methylphenyl)aniline
CID 137434924
4-(aminomethyl)-N-butyl-2-fluoro-N-methylaniline
CID 28965098
N'-(2-methoxy-4-propan-2-ylphenyl)-N'-methylbutane-1,4-diamine
CID 115201118
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
2-(aminomethyl)-4-bromo-N-(2-fluorophenyl)-N-methylaniline
CID 114889622
N'-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine
CID 107206914

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine (CID 71091015) is 1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine is Cc1ccc(N(C)c2ccccc2N(C)CCCCN)c(F)c1.
What is the InChIKey of 1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine?
The InChIKey is UXDGKDRKMJGHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3/c1-15-10-11-17(16(20)14-15)23(3)19-9-5-4-8-18(19)22(2)13-7-6-12-21/h4-5,8-11,14H,6-7,12-13,21H2,1-3H3.
What are the key properties of 1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine?
1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine has a molecular weight of 315.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-aminobutyl)-2-N-(2-fluoro-4-methylphenyl)-1-N,2-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 71091015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).