N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine

C17H20ClFN2 — CID 103605736

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
SMILESCN(C)CC(NCc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C17H20ClFN2/c1-21(2)12-17(13-6-4-3-5-7-13)20-11-14-8-9-15(19)10-16(14)18/h3-10,17,20H,11-12H2,1-2H3
InChIKeyUDUXJTTYOKVGRB-UHFFFAOYSA-N
MW306.81 g/mol
LogP3.87
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine

N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine (PubChem CID 103605736) has the molecular formula C17H20ClFN2 and a molecular weight of 306.81 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
PubChem CID103605736
Molecular FormulaC17H20ClFN2
Molecular Weight306.81 g/mol
Exact Mass306.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
SMILESCN(C)CC(NCc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C17H20ClFN2/c1-21(2)12-17(13-6-4-3-5-7-13)20-11-14-8-9-15(19)10-16(14)18/h3-10,17,20H,11-12H2,1-2H3
InChIKeyUDUXJTTYOKVGRB-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chlorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 43181795
N-[(2-bromo-5-chlorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 66161042
N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 63490378
2-[(2-chloro-4-fluorophenyl)methylamino]-1-phenylethanol
CID 43393572
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377900
N-[(2,4-difluorophenyl)methyl]-1-phenylbutan-1-amine
CID 43222007
(2R)-2-[(4-bromo-2-chlorophenyl)methylamino]-2-phenylethanol
CID 103766322
3-[1-[(2-chloro-4-fluorophenyl)methylamino]ethyl]phenol
CID 103792956
2-chloro-N-[(2,5-difluorophenyl)methyl]-1-phenylethanamine
CID 65025752
(2S)-2-[(2-chloro-4-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610186
N-ethyl-1-(3-fluorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 79093897
2-[(4-chloro-2-fluorophenyl)methylamino]-2-phenylethanol
CID 114750493

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine (CID 103605736) is N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine is CN(C)CC(NCc1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The InChIKey is UDUXJTTYOKVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2/c1-21(2)12-17(13-6-4-3-5-7-13)20-11-14-8-9-15(19)10-16(14)18/h3-10,17,20H,11-12H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine has a molecular weight of 306.81 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 103605736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).