3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine

C12H18ClN — CID 115215788

IUPAC3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
SMILESCc1ccc(CCNCCCCl)cc1
InChIInChI=1S/C12H18ClN/c1-11-3-5-12(6-4-11)7-10-14-9-2-8-13/h3-6,14H,2,7-10H2,1H3
InChIKeyVSYNEEKELXGQLT-UHFFFAOYSA-N
MW211.74 g/mol
LogP2.76
Rot. Bonds6

About 3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine

3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine (PubChem CID 115215788) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
PubChem CID115215788
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
SMILESCc1ccc(CCNCCCCl)cc1
InChIInChI=1S/C12H18ClN/c1-11-3-5-12(6-4-11)7-10-14-9-2-8-13/h3-6,14H,2,7-10H2,1H3
InChIKeyVSYNEEKELXGQLT-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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

4-[2-(4-methylphenyl)ethylamino]butan-1-ol
CID 115217735
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 115215880
N-[2-(4-methylphenyl)ethyl]-5-phenylpentan-1-amine
CID 18790228
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106844226
1-(6-chlorohexyl)-4-methylbenzene;ethane
CID 144525982
N'-[3-(4-methylphenyl)propyl]-N-propylpropane-1,3-diamine
CID 113410199
N'-[2-(4-methoxyphenyl)ethyl]-N-[2-(4-methylphenyl)ethyl]ethane-1,2-diamine
CID 23394676
2-methyl-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 60983758
3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
CID 60663290
2-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine;hydrochloride
CID 17206419
N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine (CID 115215788) is 3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine is Cc1ccc(CCNCCCCl)cc1.
What is the InChIKey of 3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine?
The InChIKey is VSYNEEKELXGQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-11-3-5-12(6-4-11)7-10-14-9-2-8-13/h3-6,14H,2,7-10H2,1H3.
What are the key properties of 3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine?
3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine has a molecular weight of 211.74 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115215788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).