N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine

C17H22ClNOS — CID 105018339

IUPACN-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1OC(C)C)c1sccc1Cl
InChIInChI=1S/C17H22ClNOS/c1-4-10-19-16(17-14(18)9-11-21-17)13-7-5-6-8-15(13)20-12(2)3/h5-9,11-12,16,19H,4,10H2,1-3H3
InChIKeyVGWTYAZOZBHODU-UHFFFAOYSA-N
MW323.89 g/mol
LogP5.28
Rot. Bonds7

About N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine

N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine (PubChem CID 105018339) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine
PubChem CID105018339
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC NameN-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1OC(C)C)c1sccc1Cl
InChIInChI=1S/C17H22ClNOS/c1-4-10-19-16(17-14(18)9-11-21-17)13-7-5-6-8-15(13)20-12(2)3/h5-9,11-12,16,19H,4,10H2,1-3H3
InChIKeyVGWTYAZOZBHODU-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorothiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 80528847
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 81453511
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 80645045
N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(3-methoxythiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 105018408
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364
N-[(2-ethoxyphenyl)-(3-ethylthiophen-2-yl)methyl]propan-1-amine
CID 115853680
N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
CID 105032918
N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80644169
N-[(3-chlorothiophen-2-yl)-quinoxalin-5-ylmethyl]propan-1-amine
CID 107361665

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine (CID 105018339) is N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine is CCCNC(c1ccccc1OC(C)C)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The InChIKey is VGWTYAZOZBHODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-4-10-19-16(17-14(18)9-11-21-17)13-7-5-6-8-15(13)20-12(2)3/h5-9,11-12,16,19H,4,10H2,1-3H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine?
N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 323.89 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105018339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).