2-bromo-4-[4-(methylamino)but-1-enyl]phenol

C11H14BrNO — CID 170496795

IUPAC2-bromo-4-[4-(methylamino)but-1-enyl]phenol
SMILESCNCCC=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C11H14BrNO/c1-13-7-3-2-4-9-5-6-11(14)10(12)8-9/h2,4-6,8,13-14H,3,7H2,1H3
InChIKeyZQJFFAKYCUWDCW-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.78
Rot. Bonds4

About 2-bromo-4-[4-(methylamino)but-1-enyl]phenol

2-bromo-4-[4-(methylamino)but-1-enyl]phenol (PubChem CID 170496795) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 2-bromo-4-[4-(methylamino)but-1-enyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[4-(methylamino)but-1-enyl]phenol
PubChem CID170496795
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name2-bromo-4-[4-(methylamino)but-1-enyl]phenol
SMILESCNCCC=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C11H14BrNO/c1-13-7-3-2-4-9-5-6-11(14)10(12)8-9/h2,4-6,8,13-14H,3,7H2,1H3
InChIKeyZQJFFAKYCUWDCW-UHFFFAOYSA-N
XLogP2.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(4-sulfanylbut-1-enyl)phenol
CID 170479387
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
4-(4-azidobut-1-enyl)-2-bromophenol
CID 170486320
5-[4-(methylamino)but-1-enyl]-2-nitrophenol
CID 170496213
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335
(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal
CID 170496048
6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
CID 170496678
4-(4-methoxy-3-methylphenyl)-N-methylbut-3-en-1-amine
CID 170495663
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
2-amino-5-[4-(methylamino)but-1-enyl]pyridin-3-ol
CID 170495435
4-[4-(aminomethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170495473
2-fluoro-4-[3-(methylamino)prop-1-enyl]phenol
CID 169473192

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-(methylamino)but-1-enyl]phenol?
The IUPAC name of 2-bromo-4-[4-(methylamino)but-1-enyl]phenol (CID 170496795) is 2-bromo-4-[4-(methylamino)but-1-enyl]phenol.
What is the SMILES notation for 2-bromo-4-[4-(methylamino)but-1-enyl]phenol?
The canonical SMILES for 2-bromo-4-[4-(methylamino)but-1-enyl]phenol is CNCCC=Cc1ccc(O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[4-(methylamino)but-1-enyl]phenol?
The InChIKey is ZQJFFAKYCUWDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-13-7-3-2-4-9-5-6-11(14)10(12)8-9/h2,4-6,8,13-14H,3,7H2,1H3.
What are the key properties of 2-bromo-4-[4-(methylamino)but-1-enyl]phenol?
2-bromo-4-[4-(methylamino)but-1-enyl]phenol has a molecular weight of 256.14 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[4-(methylamino)but-1-enyl]phenol is sourced from PubChem (CID 170496795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).