N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine

C13H20ClNO — CID 115623649

IUPACN-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine
SMILESCOc1ccc(C(C)NCC(C)C)cc1Cl
InChIInChI=1S/C13H20ClNO/c1-9(2)8-15-10(3)11-5-6-13(16-4)12(14)7-11/h5-7,9-10,15H,8H2,1-4H3
InChIKeyCPOPUUIQUHNDRW-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.66
Rot. Bonds5

About N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine

N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine (PubChem CID 115623649) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine
PubChem CID115623649
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine
SMILESCOc1ccc(C(C)NCC(C)C)cc1Cl
InChIInChI=1S/C13H20ClNO/c1-9(2)8-15-10(3)11-5-6-13(16-4)12(14)7-11/h5-7,9-10,15H,8H2,1-4H3
InChIKeyCPOPUUIQUHNDRW-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-chloro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115865739
N-chloro-1-(3-chloro-4-methoxyphenyl)ethanamine
CID 123395462
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 65022720
(1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 95612012
N-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-methylpropan-1-amine
CID 43190378
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
1-(3-chloro-4-methoxyphenyl)ethylazanium chloride
CID 10560966
(2S)-1-(2,4-dichlorophenoxy)-3-[[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 31580914
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
(1R)-1-(3,4-dichlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 30620479
(1R,2S)-1-(3-chloro-4-methoxyphenyl)propane-1,2-diol
CID 10353281

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine (CID 115623649) is N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine is COc1ccc(C(C)NCC(C)C)cc1Cl.
What is the InChIKey of N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine?
The InChIKey is CPOPUUIQUHNDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-9(2)8-15-10(3)11-5-6-13(16-4)12(14)7-11/h5-7,9-10,15H,8H2,1-4H3.
What are the key properties of N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine?
N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 115623649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).