N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine

C15H24BrNS — CID 81031360

IUPACN-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1sccc1Br
InChIInChI=1S/C15H24BrNS/c1-3-7-17-10-12-5-4-11(2)9-13(12)15-14(16)6-8-18-15/h6,8,11-13,17H,3-5,7,9-10H2,1-2H3
InChIKeyFWCFJDSNWFQTPD-UHFFFAOYSA-N
MW330.34 g/mol
LogP5.03
Rot. Bonds5

About N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine

N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine (PubChem CID 81031360) has the molecular formula C15H24BrNS and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine
PubChem CID81031360
Molecular FormulaC15H24BrNS
Molecular Weight330.34 g/mol
Exact Mass329.08
IUPAC NameN-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1sccc1Br
InChIInChI=1S/C15H24BrNS/c1-3-7-17-10-12-5-4-11(2)9-13(12)15-14(16)6-8-18-15/h6,8,11-13,17H,3-5,7,9-10H2,1-2H3
InChIKeyFWCFJDSNWFQTPD-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.34
LogP ≤ 55.03
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-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methanamine
CID 81010319
N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine
CID 115381366
N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 106647015
1-[2-(3-bromothiophen-2-yl)cyclobutyl]-N-methylmethanamine
CID 81017794
N-[[2-(3-chlorothiophen-2-yl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine
CID 107361277
N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81025588
N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81031514
N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81032114
N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 114667419
2-[(3-bromothiophen-2-yl)methyl]-4-methyl-N-propylcyclohexan-1-amine
CID 63403351
N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine
CID 81028976
N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81034269

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine (CID 81031360) is N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)CC1c1sccc1Br.
What is the InChIKey of N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine?
The InChIKey is FWCFJDSNWFQTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNS/c1-3-7-17-10-12-5-4-11(2)9-13(12)15-14(16)6-8-18-15/h6,8,11-13,17H,3-5,7,9-10H2,1-2H3.
What are the key properties of N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine?
N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine has a molecular weight of 330.34 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81031360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).