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

C12H18ClNO — CID 115215888

IUPAC3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
SMILESCOc1cccc(CCNCCCCl)c1
InChIInChI=1S/C12H18ClNO/c1-15-12-5-2-4-11(10-12)6-9-14-8-3-7-13/h2,4-5,10,14H,3,6-9H2,1H3
InChIKeySRSIJTDPOTVWOA-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.46
Rot. Bonds7

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

3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine (PubChem CID 115215888) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
PubChem CID115215888
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
SMILESCOc1cccc(CCNCCCCl)c1
InChIInChI=1S/C12H18ClNO/c1-15-12-5-2-4-11(10-12)6-9-14-8-3-7-13/h2,4-5,10,14H,3,6-9H2,1H3
InChIKeySRSIJTDPOTVWOA-UHFFFAOYSA-N
XLogP2.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[2-(3-methoxyphenyl)ethyl]-N-propylpropane-1,3-diamine
CID 113410220
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CID 114009157
1-(4-chlorobutyl)-3-methoxybenzene
CID 10774359
3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 115215880
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CID 103846287
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CID 107852157
2-cyclopropyl-N-[2-(3-methoxyphenyl)ethyl]ethanamine
CID 107852145
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106844226
N-[2-[2-(3-methoxyphenyl)ethylamino]ethyl]acetamide
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N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348
2-(3-methoxyphenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 177381530
3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 107852059

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine (CID 115215888) is 3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine is COc1cccc(CCNCCCCl)c1.
What is the InChIKey of 3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine?
The InChIKey is SRSIJTDPOTVWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-15-12-5-2-4-11(10-12)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-methoxyphenyl)ethyl]propan-1-amine?
3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine has a molecular weight of 227.73 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115215888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).