N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

C18H22ClFN2O — CID 4720979

IUPACN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H22ClFN2O/c1-22(2)10-9-21-12-15-11-16(19)5-8-18(15)23-13-14-3-6-17(20)7-4-14/h3-8,11,21H,9-10,12-13H2,1-2H3
InChIKeyHSKWPVPIBCZFQK-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.71
Rot. Bonds8

About N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 4720979) has the molecular formula C18H22ClFN2O and a molecular weight of 336.84 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID4720979
Molecular FormulaC18H22ClFN2O
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC NameN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H22ClFN2O/c1-22(2)10-9-21-12-15-11-16(19)5-8-18(15)23-13-14-3-6-17(20)7-4-14/h3-8,11,21H,9-10,12-13H2,1-2H3
InChIKeyHSKWPVPIBCZFQK-UHFFFAOYSA-N
XLogP3.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290821
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine
CID 4716941
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17291134
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716351
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294648
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294947
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155459
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718772
N-[[5-chloro-2-[(4-ethylphenyl)methoxy]phenyl]methyl]ethanamine
CID 63500792
N-[[5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 103037797
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293162
1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-phenylhydrazine
CID 169385373

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 4720979) is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1cc(Cl)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is HSKWPVPIBCZFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O/c1-22(2)10-9-21-12-15-11-16(19)5-8-18(15)23-13-14-3-6-17(20)7-4-14/h3-8,11,21H,9-10,12-13H2,1-2H3.
What are the key properties of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 336.84 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 4720979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).