(1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine

C14H18ClN3O — CID 95612012

IUPAC(1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
SMILESCOc1ccc([C@H](C)NCCn2cccn2)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-11(16-7-9-18-8-3-6-17-18)12-4-5-14(19-2)13(15)10-12/h3-6,8,10-11,16H,7,9H2,1-2H3/t11-/m0/s1
InChIKeyVRKHICIWLPMOQZ-NSHDSACASA-N
MW279.77 g/mol
LogP2.90
Rot. Bonds6

About (1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine

(1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine (PubChem CID 95612012) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is (1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
PubChem CID95612012
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name(1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
SMILESCOc1ccc([C@H](C)NCCn2cccn2)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-11(16-7-9-18-8-3-6-17-18)12-4-5-14(19-2)13(15)10-12/h3-6,8,10-11,16H,7,9H2,1-2H3/t11-/m0/s1
InChIKeyVRKHICIWLPMOQZ-NSHDSACASA-N
XLogP2.90
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459542
(1R)-1-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81370767
(1R)-1-(3-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81373333
1-(4-tert-butylphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459928
N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 115623649
N-[1-(3-chloro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115865739
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708576
N-chloro-1-(3-chloro-4-methoxyphenyl)ethanamine
CID 123395462
4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile
CID 54951278
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 65022720
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 75382566
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61460058

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine?
The IUPAC name of (1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine (CID 95612012) is (1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine is COc1ccc([C@H](C)NCCn2cccn2)cc1Cl.
What is the InChIKey of (1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine?
The InChIKey is VRKHICIWLPMOQZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-11(16-7-9-18-8-3-6-17-18)12-4-5-14(19-2)13(15)10-12/h3-6,8,10-11,16H,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine?
(1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine has a molecular weight of 279.77 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine is sourced from PubChem (CID 95612012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).