4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline

C15H20N2S — CID 113290666

IUPAC4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline
SMILESCc1ccc(CNCCCc2ccc(N)cc2)s1
InChIInChI=1S/C15H20N2S/c1-12-4-9-15(18-12)11-17-10-2-3-13-5-7-14(16)8-6-13/h4-9,17H,2-3,10-11,16H2,1H3
InChIKeyMKLBUKZFIRTXLO-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.36
Rot. Bonds6

About 4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline

4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline (PubChem CID 113290666) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline.

Molecular Properties

Compound Name4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline
PubChem CID113290666
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline
SMILESCc1ccc(CNCCCc2ccc(N)cc2)s1
InChIInChI=1S/C15H20N2S/c1-12-4-9-15(18-12)11-17-10-2-3-13-5-7-14(16)8-6-13/h4-9,17H,2-3,10-11,16H2,1H3
InChIKeyMKLBUKZFIRTXLO-UHFFFAOYSA-N
XLogP3.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine
CID 4715741
2-(4-aminophenyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 62055681
3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine
CID 65296351
5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
CID 62056210
3-[3-[(5-ethylthiophen-2-yl)methylamino]propyl]aniline
CID 106012145
1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 62056567
2-[4-(2-methoxyethyl)phenoxy]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62597904
2-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663613
2-methyl-5-[(5-methylthiophen-2-yl)methylamino]pentan-1-ol
CID 103859564
methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate
CID 60782313
4-[3-(4,4,4-trifluorobutylamino)propyl]aniline
CID 113327688
N-[(5-methylthiophen-2-yl)methyl]but-3-yn-1-amine
CID 63656860

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline?
The IUPAC name of 4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline (CID 113290666) is 4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline.
What is the SMILES notation for 4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline?
The canonical SMILES for 4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline is Cc1ccc(CNCCCc2ccc(N)cc2)s1.
What is the InChIKey of 4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline?
The InChIKey is MKLBUKZFIRTXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-12-4-9-15(18-12)11-17-10-2-3-13-5-7-14(16)8-6-13/h4-9,17H,2-3,10-11,16H2,1H3.
What are the key properties of 4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline?
4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline has a molecular weight of 260.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline is sourced from PubChem (CID 113290666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).