1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine

C16H18ClFN2O — CID 114453365

IUPAC1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine
SMILESCOc1ccc(N(C)C(CN)c2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C16H18ClFN2O/c1-20(14-3-5-15(21-2)6-4-14)16(10-19)11-7-12(17)9-13(18)8-11/h3-9,16H,10,19H2,1-2H3
InChIKeyYBWWPCJJJNDUHZ-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.62
Rot. Bonds5

About 1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine

1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine (PubChem CID 114453365) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine
PubChem CID114453365
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine
SMILESCOc1ccc(N(C)C(CN)c2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C16H18ClFN2O/c1-20(14-3-5-15(21-2)6-4-14)16(10-19)11-7-12(17)9-13(18)8-11/h3-9,16H,10,19H2,1-2H3
InChIKeyYBWWPCJJJNDUHZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-5-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114453362
N-(4-ethylphenyl)-1-(4-methoxyphenyl)-N-methylethane-1,2-diamine
CID 62001612
1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 81148330
1-(4-chloro-2-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114843084
N-(4-fluorophenyl)-1-(4-methoxy-3-methylphenyl)-N-methylethane-1,2-diamine
CID 62132256
1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 114453496
(1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol
CID 24897265
1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 114453248
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 114453406
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 114453537
1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420412
1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 114453356

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine (CID 114453365) is 1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine is COc1ccc(N(C)C(CN)c2cc(F)cc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine?
The InChIKey is YBWWPCJJJNDUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-20(14-3-5-15(21-2)6-4-14)16(10-19)11-7-12(17)9-13(18)8-11/h3-9,16H,10,19H2,1-2H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine?
1-(3-chloro-5-fluorophenyl)-N-(4-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-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 114453365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).