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

C17H20ClFN2 — CID 81146872

IUPAC1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
SMILESCc1cccc(CN(C)C(CN)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H20ClFN2/c1-12-4-3-5-13(8-12)11-21(2)17(10-20)14-6-7-16(19)15(18)9-14/h3-9,17H,10-11,20H2,1-2H3
InChIKeyOVMTWANKSGYGOO-UHFFFAOYSA-N
MW306.81 g/mol
LogP3.92
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine (PubChem CID 81146872) has the molecular formula C17H20ClFN2 and a molecular weight of 306.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
PubChem CID81146872
Molecular FormulaC17H20ClFN2
Molecular Weight306.81 g/mol
Exact Mass306.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
SMILESCc1cccc(CN(C)C(CN)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H20ClFN2/c1-12-4-3-5-13(8-12)11-21(2)17(10-20)14-6-7-16(19)15(18)9-14/h3-9,17H,10-11,20H2,1-2H3
InChIKeyOVMTWANKSGYGOO-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-(4-fluoro-3-methylphenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62121136
1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211937
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 81146223
1-(4-chlorothiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 79426613
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 106817297
N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine
CID 81145038
N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine
CID 63645213
2-[(3-chloro-4-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-amine
CID 103040965
1-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43110178
N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine
CID 63471937
1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
CID 81145758
3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine
CID 61413979

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine (CID 81146872) is 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine is Cc1cccc(CN(C)C(CN)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is OVMTWANKSGYGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2/c1-12-4-3-5-13(8-12)11-21(2)17(10-20)14-6-7-16(19)15(18)9-14/h3-9,17H,10-11,20H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine?
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-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-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 81146872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).