2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine

C16H21ClN2S — CID 62516119

IUPAC2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine
SMILESCCCNCC(Cc1cccc(Cl)c1)Cc1cscn1
InChIInChI=1S/C16H21ClN2S/c1-2-6-18-10-14(9-16-11-20-12-19-16)7-13-4-3-5-15(17)8-13/h3-5,8,11-12,14,18H,2,6-7,9-10H2,1H3
InChIKeyJHLNDDXFMDJKKK-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.20
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine

2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine (PubChem CID 62516119) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine
PubChem CID62516119
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine
SMILESCCCNCC(Cc1cccc(Cl)c1)Cc1cscn1
InChIInChI=1S/C16H21ClN2S/c1-2-6-18-10-14(9-16-11-20-12-19-16)7-13-4-3-5-15(17)8-13/h3-5,8,11-12,14,18H,2,6-7,9-10H2,1H3
InChIKeyJHLNDDXFMDJKKK-UHFFFAOYSA-N
XLogP4.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine
CID 79443167
2-[(3-chlorophenyl)methyl]-3-(5-chlorothiophen-2-yl)-N-propylpropan-1-amine
CID 63522811
2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine
CID 62515777
4-(3-chlorophenyl)-2,3-dimethyl-N-propylbutan-1-amine
CID 81015822
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456686
N-[[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348256
2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-3-(1,3-thiazol-5-yl)propan-1-amine
CID 115979377
2-benzyl-3-phenyl-N-propylpropan-1-amine
CID 62530255
N-ethyl-2-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 62529372
2-(2-chlorophenyl)-3-(3-chlorophenyl)-N-propylpropan-1-amine
CID 79436816
2-(3-chlorophenyl)-N-propan-2-yl-3-(1,3-thiazol-4-yl)propan-1-amine
CID 79443102
N-[[3-[(3-chlorophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 65125794

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine (CID 62516119) is 2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine is CCCNCC(Cc1cccc(Cl)c1)Cc1cscn1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine?
The InChIKey is JHLNDDXFMDJKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-2-6-18-10-14(9-16-11-20-12-19-16)7-13-4-3-5-15(17)8-13/h3-5,8,11-12,14,18H,2,6-7,9-10H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine?
2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine has a molecular weight of 308.88 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine is sourced from PubChem (CID 62516119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).