1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine

C17H20ClFN2 — CID 106817297

IUPAC1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C17H20ClFN2/c1-12-3-6-14(9-16(12)18)17(10-20)21(2)11-13-4-7-15(19)8-5-13/h3-9,17H,10-11,20H2,1-2H3
InChIKeyIVFRBMAOPZWATG-UHFFFAOYSA-N
MW306.81 g/mol
LogP3.92
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine

1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine (PubChem CID 106817297) has the molecular formula C17H20ClFN2 and a molecular weight of 306.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
PubChem CID106817297
Molecular FormulaC17H20ClFN2
Molecular Weight306.81 g/mol
Exact Mass306.13
IUPAC Name1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C17H20ClFN2/c1-12-3-6-14(9-16(12)18)17(10-20)21(2)11-13-4-7-15(19)8-5-13/h3-9,17H,10-11,20H2,1-2H3
InChIKeyIVFRBMAOPZWATG-UHFFFAOYSA-N
XLogP3.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylphenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 106817250
1-(3,4-dimethylphenyl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 43753470
N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine
CID 63645213
1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 106817310
N-[(4-chlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylethane-1,2-diamine
CID 62135824
1-(3-chloro-4-methylphenyl)-N-methyl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 106817505
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 81146872
N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 61416802
1-(2-bromo-5-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 66157436
1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211937
N-[(4-fluorophenyl)methyl]-N-methyl-1-pyridin-3-ylethane-1,2-diamine
CID 61413578
N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 54982580

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine (CID 106817297) is 1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine is Cc1ccc(C(CN)N(C)Cc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is IVFRBMAOPZWATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2/c1-12-3-6-14(9-16(12)18)17(10-20)21(2)11-13-4-7-15(19)8-5-13/h3-9,17H,10-11,20H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine has a molecular weight of 306.81 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 106817297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).