N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine

C16H24BrNO — CID 63501039

IUPACN-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(OC2CCCCC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-2-10-18-12-13-8-9-16(15(17)11-13)19-14-6-4-3-5-7-14/h8-9,11,14,18H,2-7,10,12H2,1H3
InChIKeySTUYUCXISAXTEB-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.66
Rot. Bonds6

About N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine

N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine (PubChem CID 63501039) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
PubChem CID63501039
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(OC2CCCCC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-2-10-18-12-13-8-9-16(15(17)11-13)19-14-6-4-3-5-7-14/h8-9,11,14,18H,2-7,10,12H2,1H3
InChIKeySTUYUCXISAXTEB-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.66
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-[(3-bromo-4-cyclopentyloxyphenyl)methyl]propan-1-amine
CID 63045521
N-[(3-bromo-4-cyclopentyloxyphenyl)methyl]ethanamine
CID 63045514
N-[[3-bromo-4-(4-ethylcyclohexyl)oxyphenyl]methyl]propan-1-amine
CID 64750225
N-[(3-chloro-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63499759
N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 107742316
2-bromo-4-(bromomethyl)-1-cyclohexyloxybenzene
CID 63535060
(3-bromo-4-cyclopentyloxyphenyl)methanol
CID 63051302
N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine
CID 82925799
N-[1-(3-bromo-4-cyclohexyloxyphenyl)ethyl]propan-1-amine
CID 63533305
N-[(4-cycloheptyloxy-3-fluorophenyl)methyl]ethanamine
CID 107687057
N-[[3-bromo-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64737947
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
CID 29222775

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine (CID 63501039) is N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine is CCCNCc1ccc(OC2CCCCC2)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine?
The InChIKey is STUYUCXISAXTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-2-10-18-12-13-8-9-16(15(17)11-13)19-14-6-4-3-5-7-14/h8-9,11,14,18H,2-7,10,12H2,1H3.
What are the key properties of N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine?
N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine has a molecular weight of 326.28 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 63501039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).