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

C12H18ClN — CID 115215880

IUPAC3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
SMILESCc1cccc(CCNCCCCl)c1
InChIInChI=1S/C12H18ClN/c1-11-4-2-5-12(10-11)6-9-14-8-3-7-13/h2,4-5,10,14H,3,6-9H2,1H3
InChIKeyPUWWAXAGQIYUIF-UHFFFAOYSA-N
MW211.74 g/mol
LogP2.76
Rot. Bonds6

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

3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine (PubChem CID 115215880) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
PubChem CID115215880
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
SMILESCc1cccc(CCNCCCCl)c1
InChIInChI=1S/C12H18ClN/c1-11-4-2-5-12(10-11)6-9-14-8-3-7-13/h2,4-5,10,14H,3,6-9H2,1H3
InChIKeyPUWWAXAGQIYUIF-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

5-[2-(3-methylphenyl)ethylamino]pentan-1-ol
CID 62315190
N-[2-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 62936442
3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115215888
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 115215788
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610
3,3,3-trifluoro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 64554820
4-[2-(3-methylphenyl)ethylamino]butan-2-one
CID 115235975
N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine
CID 113405357
(2R)-1-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 106932064
2-methyl-N-[3-(3-methylphenyl)propyl]propan-1-amine
CID 62367422
1-[2-(3-methylphenyl)ethylamino]propan-2-one
CID 115235071

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine (CID 115215880) is 3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine is Cc1cccc(CCNCCCCl)c1.
What is the InChIKey of 3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine?
The InChIKey is PUWWAXAGQIYUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-11-4-2-5-12(10-11)6-9-14-8-3-7-13/h2,4-5,10,14H,3,6-9H2,1H3.
What are the key properties of 3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine?
3-chloro-N-[2-(3-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-(3-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115215880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).