N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine

C15H22BrNS — CID 63515807

IUPACN-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine
SMILESBrc1ccccc1SCCNC1CCCCCC1
InChIInChI=1S/C15H22BrNS/c16-14-9-5-6-10-15(14)18-12-11-17-13-7-3-1-2-4-8-13/h5-6,9-10,13,17H,1-4,7-8,11-12H2
InChIKeyHQIAORLSVMWGDI-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.85
Rot. Bonds5

About N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine

N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine (PubChem CID 63515807) has the molecular formula C15H22BrNS and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine
PubChem CID63515807
Molecular FormulaC15H22BrNS
Molecular Weight328.32 g/mol
Exact Mass327.07
IUPAC NameN-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine
SMILESBrc1ccccc1SCCNC1CCCCCC1
InChIInChI=1S/C15H22BrNS/c16-14-9-5-6-10-15(14)18-12-11-17-13-7-3-1-2-4-8-13/h5-6,9-10,13,17H,1-4,7-8,11-12H2
InChIKeyHQIAORLSVMWGDI-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.85
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-(2-bromophenyl)sulfanylethylcyclooctane
CID 155054934
N-[3-(2-chlorophenyl)sulfanylpropyl]cyclohexanamine
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[2-(2-bromophenyl)sulfanyl-1-cycloheptylethyl]hydrazine
CID 105238114
2-(2-bromophenyl)sulfanyl-1-cyclopentyl-N-methylethanamine
CID 66144073
N-(2-pyrimidin-2-ylsulfanylethyl)cyclopentanamine
CID 62576130
N-[2-(2,6-dibromophenoxy)ethyl]cyclohexanamine
CID 63505937
N-[2-[(2-bromophenyl)methoxy]ethyl]cyclohexanamine
CID 82825189
N-[2-(2,6-dibromophenoxy)ethyl]cyclopentanamine
CID 62599325
3-(2-bromophenyl)sulfanyl-N-piperidin-3-ylpropanamide
CID 119425746
N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 66143136
N-(2-bromophenyl)-3-(cyclohexylamino)propanamide
CID 109014255
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CID 62576173

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine?
The IUPAC name of N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine (CID 63515807) is N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine.
What is the SMILES notation for N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine?
The canonical SMILES for N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine is Brc1ccccc1SCCNC1CCCCCC1.
What is the InChIKey of N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine?
The InChIKey is HQIAORLSVMWGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNS/c16-14-9-5-6-10-15(14)18-12-11-17-13-7-3-1-2-4-8-13/h5-6,9-10,13,17H,1-4,7-8,11-12H2.
What are the key properties of N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine?
N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine has a molecular weight of 328.32 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)sulfanylethyl]cycloheptanamine is sourced from PubChem (CID 63515807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).