N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine

C17H26BrNO — CID 82925799

IUPACN-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(OC2CCCCCC2)ccc1Br
InChIInChI=1S/C17H26BrNO/c1-2-11-19-13-14-12-16(9-10-17(14)18)20-15-7-5-3-4-6-8-15/h9-10,12,15,19H,2-8,11,13H2,1H3
InChIKeySOFOOUGVOQECCT-UHFFFAOYSA-N
MW340.31 g/mol
LogP5.05
Rot. Bonds6

About N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine

N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine (PubChem CID 82925799) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine
PubChem CID82925799
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(OC2CCCCCC2)ccc1Br
InChIInChI=1S/C17H26BrNO/c1-2-11-19-13-14-12-16(9-10-17(14)18)20-15-7-5-3-4-6-8-15/h9-10,12,15,19H,2-8,11,13H2,1H3
InChIKeySOFOOUGVOQECCT-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 55.05
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-[(2-bromo-5-cycloheptyloxyphenyl)methyl]-2-methoxyethanamine
CID 82926404
N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 107742316
N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63501039
N-[(3-bromo-4-cyclopentyloxyphenyl)methyl]propan-1-amine
CID 63045521
N-[(5-bromo-2-cycloheptyloxy-3-pyridinyl)methyl]propan-1-amine
CID 63490204
1-(2-bromo-5-cycloheptyloxyphenyl)propan-2-amine
CID 82930684
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
N-[[2-bromo-5-(oxan-3-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107134487
1-bromo-2-chloro-4-cyclohexyloxybenzene
CID 130631642
N-[[5-methoxy-2-(4-methylcyclohexyl)oxyphenyl]methyl]propan-1-amine
CID 64748656
N-[(2-bromo-5-methoxyphenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 65323609
N-[(2-bromo-5-chlorophenyl)methyl]-2-cyclopentyloxyethanamine
CID 66161355

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine (CID 82925799) is N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine is CCCNCc1cc(OC2CCCCCC2)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine?
The InChIKey is SOFOOUGVOQECCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-2-11-19-13-14-12-16(9-10-17(14)18)20-15-7-5-3-4-6-8-15/h9-10,12,15,19H,2-8,11,13H2,1H3.
What are the key properties of N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine?
N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine has a molecular weight of 340.31 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 82925799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).