N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine

C18H25NS — CID 43287428

IUPACN-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCCc1ccc(-c2ccc(CNCCC)s2)cc1
InChIInChI=1S/C18H25NS/c1-3-5-6-15-7-9-16(10-8-15)18-12-11-17(20-18)14-19-13-4-2/h7-12,19H,3-6,13-14H2,1-2H3
InChIKeyKOTYSMZRZYEYOH-UHFFFAOYSA-N
MW287.47 g/mol
LogP5.26
Rot. Bonds8

About N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine

N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 43287428) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID43287428
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC NameN-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCCc1ccc(-c2ccc(CNCCC)s2)cc1
InChIInChI=1S/C18H25NS/c1-3-5-6-15-7-9-16(10-8-15)18-12-11-17(20-18)14-19-13-4-2/h7-12,19H,3-6,13-14H2,1-2H3
InChIKeyKOTYSMZRZYEYOH-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.47
LogP ≤ 55.26
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

N-[(5-naphthalen-2-ylthiophen-2-yl)methyl]propan-1-amine
CID 43287188
N-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 43287183
2-phenyl-N-[(5-phenylthiophen-2-yl)methyl]ethanamine
CID 43222657
N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine
CID 64855339
1-[5-(4-butylphenyl)thiophen-2-yl]ethanamine
CID 43363583
N-[[5-(5-fluoro-3-pyridinyl)thiophen-2-yl]methyl]propan-1-amine
CID 114254901
N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethanamine
CID 43214098
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine
CID 122204785
4-butyl-N,N-bis[4-(5-methylthiophen-2-yl)phenyl]aniline
CID 59682229
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine
CID 59682226
2,6-bis[5-(4-butylphenyl)thiophen-2-yl]pyrazine
CID 59488717

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine (CID 43287428) is N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine is CCCCc1ccc(-c2ccc(CNCCC)s2)cc1.
What is the InChIKey of N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is KOTYSMZRZYEYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c1-3-5-6-15-7-9-16(10-8-15)18-12-11-17(20-18)14-19-13-4-2/h7-12,19H,3-6,13-14H2,1-2H3.
What are the key properties of N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine?
N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 287.47 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 43287428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).