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

C16H26BrNS — CID 81025588

IUPACN-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1sccc1Br
InChIInChI=1S/C16H26BrNS/c1-2-9-18-12-14-7-5-3-4-6-13(14)11-16-15(17)8-10-19-16/h8,10,13-14,18H,2-7,9,11-12H2,1H3
InChIKeyWBGQFTHLIJRYKF-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.25
Rot. Bonds6

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

N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine (PubChem CID 81025588) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine
PubChem CID81025588
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC NameN-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1sccc1Br
InChIInChI=1S/C16H26BrNS/c1-2-9-18-12-14-7-5-3-4-6-13(14)11-16-15(17)8-10-19-16/h8,10,13-14,18H,2-7,9,11-12H2,1H3
InChIKeyWBGQFTHLIJRYKF-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81025478
N-[[2-(thiophen-2-ylmethyl)cyclopentyl]methyl]propan-1-amine
CID 81034479
N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028471
N-[[2-(pyridin-4-ylmethyl)cycloheptyl]methyl]propan-1-amine
CID 81026013
N-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028146
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034707
N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81033102
N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81031360
2-[(3-bromothiophen-2-yl)methyl]-4-methyl-N-propylcyclohexan-1-amine
CID 63403351
N-[[2-[(2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81026010
N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 106870972
N-[[2-[(5-ethylthiophen-2-yl)methyl]cyclopentyl]methyl]propan-1-amine
CID 81034653

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine (CID 81025588) is N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine is CCCNCC1CCCCCC1Cc1sccc1Br.
What is the InChIKey of N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine?
The InChIKey is WBGQFTHLIJRYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-2-9-18-12-14-7-5-3-4-6-13(14)11-16-15(17)8-10-19-16/h8,10,13-14,18H,2-7,9,11-12H2,1H3.
What are the key properties of N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine?
N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine has a molecular weight of 344.36 g/mol, XLogP of 5.25, 6 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)methyl]cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 81025588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).