1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine

C16H18ClFN2O — CID 81148330

IUPAC1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine
SMILESCOc1cccc(N(C)C(CN)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H18ClFN2O/c1-20(12-4-3-5-13(9-12)21-2)16(10-19)11-6-7-15(18)14(17)8-11/h3-9,16H,10,19H2,1-2H3
InChIKeyUKKKAGKNARAJFJ-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.62
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine

1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine (PubChem CID 81148330) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine
PubChem CID81148330
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine
SMILESCOc1cccc(N(C)C(CN)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H18ClFN2O/c1-20(12-4-3-5-13(9-12)21-2)16(10-19)11-6-7-15(18)14(17)8-11/h3-9,16H,10,19H2,1-2H3
InChIKeyUKKKAGKNARAJFJ-UHFFFAOYSA-N
XLogP3.62
TPSA38.49 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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-2-methylphenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 62135493
1-(4-fluoro-3-methylphenyl)-N-methyl-N-(3-methylphenyl)ethane-1,2-diamine
CID 62122195
1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
CID 81145758
1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine
CID 114453365
1-(3-chloro-4-fluorophenyl)-N-(2-fluoro-5-methoxyphenyl)ethane-1,2-diamine
CID 81146598
N-[(4-chlorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 61415124
1-(4-fluoro-3-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
CID 62121476
1-(3-chlorophenyl)-N-methyl-N-(3-methylphenyl)ethane-1,2-diamine
CID 62001665
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 81146872
N-(3-methoxyphenyl)-N-methyl-1-pyrimidin-4-ylethane-1,2-diamine
CID 63986634
1-(3-chloro-4-fluorophenyl)-N,N-dipropylethane-1,2-diamine
CID 81145990
2-chloro-1-fluoro-4-(3-methoxyphenyl)benzene
CID 91071120

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine (CID 81148330) is 1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine is COc1cccc(N(C)C(CN)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine?
The InChIKey is UKKKAGKNARAJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-20(12-4-3-5-13(9-12)21-2)16(10-19)11-6-7-15(18)14(17)8-11/h3-9,16H,10,19H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine?
1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine has a molecular weight of 308.78 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 81148330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).