3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine

C12H18ClNO — CID 61417614

IUPAC3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1cccc(CN(C)CCCCl)c1
InChIInChI=1S/C12H18ClNO/c1-14(8-4-7-13)10-11-5-3-6-12(9-11)15-2/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyNMHXUYQMGYHBBX-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.76
Rot. Bonds6

About 3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine

3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine (PubChem CID 61417614) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
PubChem CID61417614
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1cccc(CN(C)CCCCl)c1
InChIInChI=1S/C12H18ClNO/c1-14(8-4-7-13)10-11-5-3-6-12(9-11)15-2/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyNMHXUYQMGYHBBX-UHFFFAOYSA-N
XLogP2.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
N'-[(3-methoxyphenyl)methyl]-N',2,2-trimethylpentane-1,5-diamine
CID 65253981
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine
CID 62412294
1-(4-chlorobutyl)-3-methoxybenzene
CID 10774359
6-chloro-N-[(3-chlorophenyl)methyl]-N-methylhexan-1-amine
CID 55192519
3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine
CID 115215710
2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide
CID 142076084
1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine
CID 55098188

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine (CID 61417614) is 3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine is COc1cccc(CN(C)CCCCl)c1.
What is the InChIKey of 3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine?
The InChIKey is NMHXUYQMGYHBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-14(8-4-7-13)10-11-5-3-6-12(9-11)15-2/h3,5-6,9H,4,7-8,10H2,1-2H3.
What are the key properties of 3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine?
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 61417614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).