4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine

C15H22ClNO — CID 77070468

IUPAC4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine
SMILESCOc1ccccc1CC(C)N(C)CC=CCCl
InChIInChI=1S/C15H22ClNO/c1-13(17(2)11-7-6-10-16)12-14-8-4-5-9-15(14)18-3/h4-9,13H,10-12H2,1-3H3
InChIKeyHAOYWRXECYAPIA-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.35
Rot. Bonds7

About 4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine

4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine (PubChem CID 77070468) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine.

Molecular Properties

Compound Name4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine
PubChem CID77070468
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine
SMILESCOc1ccccc1CC(C)N(C)CC=CCCl
InChIInChI=1S/C15H22ClNO/c1-13(17(2)11-7-6-10-16)12-14-8-4-5-9-15(14)18-3/h4-9,13H,10-12H2,1-3H3
InChIKeyHAOYWRXECYAPIA-UHFFFAOYSA-N
XLogP3.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbutane-1,2-diamine
CID 65487594
3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile
CID 65487029
5-[1-(2-methoxyphenyl)propan-2-yl-methylamino]pentan-1-ol
CID 65486301
N'-[1-(2-methoxyphenyl)propan-2-yl]-N',2-dimethyl-2-propylpropane-1,3-diamine
CID 65486907
N-[(4-iodophenyl)methyl]-1-(2-methoxyphenyl)-N-methylpropan-2-amine
CID 65486312
1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66454325
4-[1-(2-methoxyphenyl)propan-2-yl-methylamino]-2-methylbutan-2-ol
CID 79361996
[(2R)-1-(2-methoxyphenyl)propan-2-yl]azanium
CID 7432380
4-(chloromethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylpyridin-3-amine
CID 105067487
trifluoro-[3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]prop-1-en-2-yl]boranuide
CID 106746134
N-[1-(2-methoxyphenyl)propan-2-yl]-N,N'-dimethyl-2-methylidenepropane-1,3-diamine
CID 103070828
1-[2-(chloromethyl)butyl]-2-methoxybenzene
CID 66035902

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine?
The IUPAC name of 4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine (CID 77070468) is 4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine.
What is the SMILES notation for 4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine?
The canonical SMILES for 4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine is COc1ccccc1CC(C)N(C)CC=CCCl.
What is the InChIKey of 4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine?
The InChIKey is HAOYWRXECYAPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-13(17(2)11-7-6-10-16)12-14-8-4-5-9-15(14)18-3/h4-9,13H,10-12H2,1-3H3.
What are the key properties of 4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine?
4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine has a molecular weight of 267.80 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine is sourced from PubChem (CID 77070468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).