2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine

C16H18ClFN2O — CID 60934643

IUPAC2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCOc1ccc(CNc2ccc(N(C)C)c(Cl)c2)cc1F
InChIInChI=1S/C16H18ClFN2O/c1-20(2)15-6-5-12(9-13(15)17)19-10-11-4-7-16(21-3)14(18)8-11/h4-9,19H,10H2,1-3H3
InChIKeySTEMQUNPZPUMNL-UHFFFAOYSA-N
MW308.78 g/mol
LogP4.17
Rot. Bonds5

About 2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine

2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine (PubChem CID 60934643) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
PubChem CID60934643
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCOc1ccc(CNc2ccc(N(C)C)c(Cl)c2)cc1F
InChIInChI=1S/C16H18ClFN2O/c1-20(2)15-6-5-12(9-13(15)17)19-10-11-4-7-16(21-3)14(18)8-11/h4-9,19H,10H2,1-3H3
InChIKeySTEMQUNPZPUMNL-UHFFFAOYSA-N
XLogP4.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
1-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 78913928
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
4-N-[(4-bromophenyl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450826
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 43235500
5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol
CID 81145856
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
2-chloro-4-N-(1H-indol-6-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 102910164
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
2-chloro-4-N-(furan-3-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63204464
N-[(2,5-dichlorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 65315852

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine (CID 60934643) is 2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine is COc1ccc(CNc2ccc(N(C)C)c(Cl)c2)cc1F.
What is the InChIKey of 2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The InChIKey is STEMQUNPZPUMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-20(2)15-6-5-12(9-13(15)17)19-10-11-4-7-16(21-3)14(18)8-11/h4-9,19H,10H2,1-3H3.
What are the key properties of 2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine has a molecular weight of 308.78 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 60934643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).