N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine

C17H22ClNS — CID 80644875

IUPACN-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(CCC)cc1)c1sccc1Cl
InChIInChI=1S/C17H22ClNS/c1-3-5-13-6-8-14(9-7-13)16(19-11-4-2)17-15(18)10-12-20-17/h6-10,12,16,19H,3-5,11H2,1-2H3
InChIKeyLRFNUXUDQMLQIA-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.44
Rot. Bonds7

About N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine

N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine (PubChem CID 80644875) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
PubChem CID80644875
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(CCC)cc1)c1sccc1Cl
InChIInChI=1S/C17H22ClNS/c1-3-5-13-6-8-14(9-7-13)16(19-11-4-2)17-15(18)10-12-20-17/h6-10,12,16,19H,3-5,11H2,1-2H3
InChIKeyLRFNUXUDQMLQIA-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[(3-chlorothiophen-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 80529345
N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine
CID 80529064
N-[(3-chlorothiophen-2-yl)-(3-propylphenyl)methyl]ethanamine
CID 105050526
N-[(3-chlorothiophen-2-yl)-thieno[3,2-b]pyridin-6-ylmethyl]propan-1-amine
CID 107360052
N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657711
N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 105144437
N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine
CID 103400826
N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 80529576
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364
N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine
CID 115853483
N-[(3-chlorothiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 80528896

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine (CID 80644875) is N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(CCC)cc1)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine?
The InChIKey is LRFNUXUDQMLQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-3-5-13-6-8-14(9-7-13)16(19-11-4-2)17-15(18)10-12-20-17/h6-10,12,16,19H,3-5,11H2,1-2H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine?
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine has a molecular weight of 307.89 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 80644875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).