N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine

C13H19ClFN — CID 63389177

IUPACN-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1ccc(F)cc1
InChIInChI=1S/C13H19ClFN/c1-2-3-9-16(10-8-14)11-12-4-6-13(15)7-5-12/h4-7H,2-3,8-11H2,1H3
InChIKeyJHJWHFRQUZPHPV-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.67
Rot. Bonds7

About N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine

N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine (PubChem CID 63389177) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
PubChem CID63389177
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC NameN-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1ccc(F)cc1
InChIInChI=1S/C13H19ClFN/c1-2-3-9-16(10-8-14)11-12-4-6-13(15)7-5-12/h4-7H,2-3,8-11H2,1H3
InChIKeyJHJWHFRQUZPHPV-UHFFFAOYSA-N
XLogP3.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
2-chloro-N-ethyl-N-[(4-fluorophenyl)methyl]ethanamine
CID 63387186
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]butan-1-amine
CID 63389176
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine
CID 63389032
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine
CID 107487799
N-butyl-N-[(4-iodophenyl)methyl]butan-1-amine
CID 65478140
2-[(4-fluorophenyl)methyl-propylamino]ethanol
CID 783658
4-[(dibutylamino)methyl]aniline;dihydrochloride
CID 90478012
N-[(4-fluorophenyl)methyl]-N-[(E)-3-phenylprop-2-enyl]butan-1-amine
CID 122547632
N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine
CID 63389178

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine (CID 63389177) is N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine is CCCCN(CCCl)Cc1ccc(F)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine?
The InChIKey is JHJWHFRQUZPHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-2-3-9-16(10-8-14)11-12-4-6-13(15)7-5-12/h4-7H,2-3,8-11H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine?
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 63389177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).