N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine

C12H17ClFN — CID 63386534

IUPACN-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine
SMILESCCCN(CCCl)Cc1cccc(F)c1
InChIInChI=1S/C12H17ClFN/c1-2-7-15(8-6-13)10-11-4-3-5-12(14)9-11/h3-5,9H,2,6-8,10H2,1H3
InChIKeyKSBJVRWNAUWHOG-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.28
Rot. Bonds6

About N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine

N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine (PubChem CID 63386534) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine
PubChem CID63386534
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC NameN-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine
SMILESCCCN(CCCl)Cc1cccc(F)c1
InChIInChI=1S/C12H17ClFN/c1-2-7-15(8-6-13)10-11-4-3-5-12(14)9-11/h3-5,9H,2,6-8,10H2,1H3
InChIKeyKSBJVRWNAUWHOG-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.28
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'-[(3-fluorophenyl)methyl]-N'-propylethane-1,2-diamine
CID 61350683
2-chloro-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 61286506
N'-[(3-fluorophenyl)methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79667717
2-[ethyl-[(3-fluorophenyl)methyl]amino]acetonitrile
CID 60677065
N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine
CID 63389178
N-[(3-bromophenyl)methyl]-N-propylpropan-1-amine
CID 60684600
N-[2-(3-fluorophenyl)ethyl]-N-propylhydroxylamine
CID 91048549
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
N-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 63389177

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine (CID 63386534) is N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine is CCCN(CCCl)Cc1cccc(F)c1.
What is the InChIKey of N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine?
The InChIKey is KSBJVRWNAUWHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-2-7-15(8-6-13)10-11-4-3-5-12(14)9-11/h3-5,9H,2,6-8,10H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine?
N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 63386534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).