N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine

C16H23Br2NO — CID 107742316

IUPACN-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OC2CCCCC2)c(Br)c1
InChIInChI=1S/C16H23Br2NO/c1-2-8-19-11-12-9-14(17)16(15(18)10-12)20-13-6-4-3-5-7-13/h9-10,13,19H,2-8,11H2,1H3
InChIKeyIBUZHVRROYOPFE-UHFFFAOYSA-N
MW405.17 g/mol
LogP5.42
Rot. Bonds6

About N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine

N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine (PubChem CID 107742316) has the molecular formula C16H23Br2NO and a molecular weight of 405.17 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
PubChem CID107742316
Molecular FormulaC16H23Br2NO
Molecular Weight405.17 g/mol
Exact Mass403.01
IUPAC NameN-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OC2CCCCC2)c(Br)c1
InChIInChI=1S/C16H23Br2NO/c1-2-8-19-11-12-9-14(17)16(15(18)10-12)20-13-6-4-3-5-7-13/h9-10,13,19H,2-8,11H2,1H3
InChIKeyIBUZHVRROYOPFE-UHFFFAOYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.17
LogP ≤ 55.42
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-[(3,5-dibromo-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine
CID 107742500
N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63501039
N-[(3-bromo-4-cyclopentyloxyphenyl)methyl]propan-1-amine
CID 63045521
2-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methylamino]ethanol
CID 2992556
N-[(3,5-dibromo-4-cyclopentyloxyphenyl)methyl]cyclopropanamine
CID 107743553
N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]propan-1-amine
CID 82925799
1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine
CID 107739935
N-[(3-chloro-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63499759
1-(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)-N-methylmethanamine
CID 43626927
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 107742151
2-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]cyclohexan-1-ol
CID 60879504

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine (CID 107742316) is N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine is CCCNCc1cc(Br)c(OC2CCCCC2)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine?
The InChIKey is IBUZHVRROYOPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO/c1-2-8-19-11-12-9-14(17)16(15(18)10-12)20-13-6-4-3-5-7-13/h9-10,13,19H,2-8,11H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine?
N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine has a molecular weight of 405.17 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 107742316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).