4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine

C15H22BrNO — CID 117497336

IUPAC4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine
SMILESNCCCCc1cc(Br)cc(OCC2CCC2)c1
InChIInChI=1S/C15H22BrNO/c16-14-8-13(4-1-2-7-17)9-15(10-14)18-11-12-5-3-6-12/h8-10,12H,1-7,11,17H2
InChIKeyCYRUPJOLAHZUEJ-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.91
Rot. Bonds7

About 4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine

4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine (PubChem CID 117497336) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine
PubChem CID117497336
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine
SMILESNCCCCc1cc(Br)cc(OCC2CCC2)c1
InChIInChI=1S/C15H22BrNO/c16-14-8-13(4-1-2-7-17)9-15(10-14)18-11-12-5-3-6-12/h8-10,12H,1-7,11,17H2
InChIKeyCYRUPJOLAHZUEJ-UHFFFAOYSA-N
XLogP3.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.91
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

[3-bromo-5-(cyclopentylmethoxy)phenyl]methanol
CID 162342873
3-[3-(cyclohexylmethoxy)-5-methylphenyl]propan-1-amine
CID 170000630
3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one
CID 117497179
1-bromo-3-chloro-5-(cyclohexylmethoxy)benzene
CID 138985972
1-[3-bromo-5-(cyclobutylmethoxy)phenyl]cyclopropan-1-ol
CID 117478635
4-[2-(cyclobutylmethoxy)-4,5-dimethylphenyl]butan-1-amine
CID 117408754
4-(3,5-dibromophenoxy)butan-1-amine
CID 58473620
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
5-amino-N-[2-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134546050
1-bromo-3-(3-bromopropyl)-5-(fluoromethoxy)benzene
CID 118841697
1-(2-bromoethyl)-4-(cyclobutylmethoxy)benzene
CID 121494002
[3-chloro-5-(cyclopentylmethoxy)phenyl]methanol
CID 138485153

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine?
The IUPAC name of 4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine (CID 117497336) is 4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine.
What is the SMILES notation for 4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine?
The canonical SMILES for 4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine is NCCCCc1cc(Br)cc(OCC2CCC2)c1.
What is the InChIKey of 4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine?
The InChIKey is CYRUPJOLAHZUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c16-14-8-13(4-1-2-7-17)9-15(10-14)18-11-12-5-3-6-12/h8-10,12H,1-7,11,17H2.
What are the key properties of 4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine?
4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 117497336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).