N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine

C16H21NS — CID 114333452

IUPACN-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine
SMILESCc1cscc1CNCCCCc1ccccc1
InChIInChI=1S/C16H21NS/c1-14-12-18-13-16(14)11-17-10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,12-13,17H,5-6,9-11H2,1H3
InChIKeyILRQHTFORDAXFJ-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.17
Rot. Bonds7

About N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine

N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine (PubChem CID 114333452) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine
PubChem CID114333452
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC NameN-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine
SMILESCc1cscc1CNCCCCc1ccccc1
InChIInChI=1S/C16H21NS/c1-14-12-18-13-16(14)11-17-10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,12-13,17H,5-6,9-11H2,1H3
InChIKeyILRQHTFORDAXFJ-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-phenylbutyl)butan-1-amine
CID 114334752
N-[(3-ethylthiophen-2-yl)methyl]-4-phenylbutan-1-amine
CID 114333451
N-ethyl-17-phenylheptadecan-1-amine
CID 139804977
N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
CID 139660818
N-[(2-methoxy-3-pyridinyl)methyl]-4-phenylbutan-1-amine
CID 114333213
2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine
CID 82682846
N-[(4-fluoro-3-methylphenyl)methyl]-3-phenylpropan-1-amine
CID 60705049
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
5-phenyl-N-propylpentan-1-amine
CID 62530615
11-phenyl-N-undecylundecan-1-amine
CID 175593224
N'-(4-phenylbutyl)-N-propylethane-1,2-diamine
CID 113405226
N-benzyl-3-(2-methylphenyl)propan-1-amine
CID 62047692

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine (CID 114333452) is N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine is Cc1cscc1CNCCCCc1ccccc1.
What is the InChIKey of N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine?
The InChIKey is ILRQHTFORDAXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-14-12-18-13-16(14)11-17-10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,12-13,17H,5-6,9-11H2,1H3.
What are the key properties of N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine?
N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine has a molecular weight of 259.42 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 114333452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).