4-[(4-bromobutylamino)methyl]phenol

C11H16BrNO — CID 106844801

IUPAC4-[(4-bromobutylamino)methyl]phenol
SMILESOc1ccc(CNCCCCBr)cc1
InChIInChI=1S/C11H16BrNO/c12-7-1-2-8-13-9-10-3-5-11(14)6-4-10/h3-6,13-14H,1-2,7-9H2
InChIKeyQERGFJKZFDYWAG-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.66
Rot. Bonds6

About 4-[(4-bromobutylamino)methyl]phenol

4-[(4-bromobutylamino)methyl]phenol (PubChem CID 106844801) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-[(4-bromobutylamino)methyl]phenol.

Molecular Properties

Compound Name4-[(4-bromobutylamino)methyl]phenol
PubChem CID106844801
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name4-[(4-bromobutylamino)methyl]phenol
SMILESOc1ccc(CNCCCCBr)cc1
InChIInChI=1S/C11H16BrNO/c12-7-1-2-8-13-9-10-3-5-11(14)6-4-10/h3-6,13-14H,1-2,7-9H2
InChIKeyQERGFJKZFDYWAG-UHFFFAOYSA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[(4-hydroxyphenyl)methylamino]hexylamino]methyl]phenol
CID 22756076
4-[(nonadecylamino)methyl]phenol
CID 70039599
5-[(4-hydroxyphenyl)methylamino]pentanamide
CID 106233275
4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 106844754
4-[2-[(4-bromophenyl)methylamino]ethyl]phenol
CID 61236714
6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine
CID 107844502
4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)butan-1-amine
CID 106844899
4-[[3-(2-chloroethoxy)propylamino]methyl]phenol
CID 106306165
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 107320319
4-[[6-(2-phenylethoxy)hexylamino]methyl]phenol
CID 174549086
4-[3-[3-(4-hydroxyphenyl)propylamino]propyl]phenol
CID 101010463
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromobutylamino)methyl]phenol?
The IUPAC name of 4-[(4-bromobutylamino)methyl]phenol (CID 106844801) is 4-[(4-bromobutylamino)methyl]phenol.
What is the SMILES notation for 4-[(4-bromobutylamino)methyl]phenol?
The canonical SMILES for 4-[(4-bromobutylamino)methyl]phenol is Oc1ccc(CNCCCCBr)cc1.
What is the InChIKey of 4-[(4-bromobutylamino)methyl]phenol?
The InChIKey is QERGFJKZFDYWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c12-7-1-2-8-13-9-10-3-5-11(14)6-4-10/h3-6,13-14H,1-2,7-9H2.
What are the key properties of 4-[(4-bromobutylamino)methyl]phenol?
4-[(4-bromobutylamino)methyl]phenol has a molecular weight of 258.16 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromobutylamino)methyl]phenol is sourced from PubChem (CID 106844801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).