N-[1-(4-chlorophenyl)ethyl]butan-1-amine

C12H18ClN — CID 43177996

IUPACN-[1-(4-chlorophenyl)ethyl]butan-1-amine
SMILESCCCCNC(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN/c1-3-4-9-14-10(2)11-5-7-12(13)8-6-11/h5-8,10,14H,3-4,9H2,1-2H3
InChIKeyGGKLPXKCXJCPRL-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.79
Rot. Bonds5

About N-[1-(4-chlorophenyl)ethyl]butan-1-amine

N-[1-(4-chlorophenyl)ethyl]butan-1-amine (PubChem CID 43177996) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]butan-1-amine
PubChem CID43177996
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC NameN-[1-(4-chlorophenyl)ethyl]butan-1-amine
SMILESCCCCNC(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN/c1-3-4-9-14-10(2)11-5-7-12(13)8-6-11/h5-8,10,14H,3-4,9H2,1-2H3
InChIKeyGGKLPXKCXJCPRL-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593
N-butyl-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 81354492
N-[1-(4-chlorophenyl)ethyl]hex-5-yn-1-amine
CID 115693981
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
(1R)-1-(4-chlorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 81353277
(1R)-1-(4-chlorophenyl)-N-(2-propylsulfonylethyl)ethanamine
CID 106724080
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
N-[1-(4-ethylphenyl)ethyl]pentan-1-amine
CID 43080427
N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine
CID 43177678
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]butan-1-amine?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]butan-1-amine (CID 43177996) is N-[1-(4-chlorophenyl)ethyl]butan-1-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]butan-1-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]butan-1-amine is CCCCNC(C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]butan-1-amine?
The InChIKey is GGKLPXKCXJCPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-3-4-9-14-10(2)11-5-7-12(13)8-6-11/h5-8,10,14H,3-4,9H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]butan-1-amine?
N-[1-(4-chlorophenyl)ethyl]butan-1-amine has a molecular weight of 211.74 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]butan-1-amine is sourced from PubChem (CID 43177996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).