4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol

C13H18BrNO — CID 104581979

IUPAC4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol
SMILESCC(NCC1CCC1)c1cc(Br)ccc1O
InChIInChI=1S/C13H18BrNO/c1-9(15-8-10-3-2-4-10)12-7-11(14)5-6-13(12)16/h5-7,9-10,15-16H,2-4,8H2,1H3
InChIKeySQJNPVPGXMIRDM-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.61
Rot. Bonds4

About 4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol

4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol (PubChem CID 104581979) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol
PubChem CID104581979
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol
SMILESCC(NCC1CCC1)c1cc(Br)ccc1O
InChIInChI=1S/C13H18BrNO/c1-9(15-8-10-3-2-4-10)12-7-11(14)5-6-13(12)16/h5-7,9-10,15-16H,2-4,8H2,1H3
InChIKeySQJNPVPGXMIRDM-UHFFFAOYSA-N
XLogP3.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(cyclobutylmethyl)-1-(2,4-dibromophenyl)ethanamine
CID 60781645
N-(cyclopentylmethyl)-1-(2,4-dibromophenyl)ethanamine
CID 60781569
1-(5-bromo-2-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 82962734
1-(4-bromo-2-chlorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 82773811
4-bromo-2-[1-(cyclopentylamino)ethyl]phenol
CID 104581360
2-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzene-1,4-diol
CID 60971982
(1S)-1-(4-bromophenyl)-N-(cyclopentylmethyl)ethanamine
CID 81355288
4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol
CID 104582454
4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol
CID 104581720
2-[1-(cyclohexylmethylamino)ethyl]-5-fluorophenol
CID 63065844
(1S)-1-(4-bromophenyl)-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 81359380
1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 82963551

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol (CID 104581979) is 4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol is CC(NCC1CCC1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol?
The InChIKey is SQJNPVPGXMIRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9(15-8-10-3-2-4-10)12-7-11(14)5-6-13(12)16/h5-7,9-10,15-16H,2-4,8H2,1H3.
What are the key properties of 4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol?
4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol has a molecular weight of 284.20 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol is sourced from PubChem (CID 104581979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).