3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine

C12H18ClN — CID 60663290

IUPAC3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
SMILESCCc1ccc(CNCCCCl)cc1
InChIInChI=1S/C12H18ClN/c1-2-11-4-6-12(7-5-11)10-14-9-3-8-13/h4-7,14H,2-3,8-10H2,1H3
InChIKeyNFJZBUNXJBLTKP-UHFFFAOYSA-N
MW211.74 g/mol
LogP2.97
Rot. Bonds6

About 3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine

3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine (PubChem CID 60663290) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
PubChem CID60663290
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
SMILESCCc1ccc(CNCCCCl)cc1
InChIInChI=1S/C12H18ClN/c1-2-11-4-6-12(7-5-11)10-14-9-3-8-13/h4-7,14H,2-3,8-10H2,1H3
InChIKeyNFJZBUNXJBLTKP-UHFFFAOYSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
N'-[(4-ethylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201878
N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
CID 14791320
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
2-bromo-N-[(4-ethylphenyl)methyl]ethanamine
CID 115572456
1-N-[(4-ethylphenyl)methyl]pentane-1,4-diamine
CID 115203780
N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 29031068
N-benzyl-12-chlorododecan-1-amine
CID 175007443
3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine
CID 65026271
N-[(4-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3576210
N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine
CID 107232944

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine?
The IUPAC name of 3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine (CID 60663290) is 3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine is CCc1ccc(CNCCCCl)cc1.
What is the InChIKey of 3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine?
The InChIKey is NFJZBUNXJBLTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-2-11-4-6-12(7-5-11)10-14-9-3-8-13/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine?
3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine has a molecular weight of 211.74 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 60663290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).