2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol

C12H16ClNO — CID 170495653

IUPAC2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
SMILESCNCCC=Cc1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-9-7-10(5-3-4-6-14-2)8-11(13)12(9)15/h3,5,7-8,14-15H,4,6H2,1-2H3
InChIKeyUSMZRRWCHXQMQW-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.98
Rot. Bonds4

About 2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol

2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol (PubChem CID 170495653) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol.

Molecular Properties

Compound Name2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
PubChem CID170495653
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
SMILESCNCCC=Cc1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-9-7-10(5-3-4-6-14-2)8-11(13)12(9)15/h3,5,7-8,14-15H,4,6H2,1-2H3
InChIKeyUSMZRRWCHXQMQW-UHFFFAOYSA-N
XLogP2.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.98
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

N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide
CID 170488562
4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495569
4-(3-bromoprop-1-enyl)-2-chloro-6-methylphenol
CID 169475382
4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile
CID 170799572
2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496278
3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal
CID 169458992
3-chloro-5-[4-(methylamino)but-1-enyl]aniline
CID 170495443
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097
4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496242
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
4-(3-fluoro-5-methylphenyl)-N-methylbut-3-en-1-amine
CID 79705493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol?
The IUPAC name of 2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol (CID 170495653) is 2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol.
What is the SMILES notation for 2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol?
The canonical SMILES for 2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol is CNCCC=Cc1cc(C)c(O)c(Cl)c1.
What is the InChIKey of 2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol?
The InChIKey is USMZRRWCHXQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9-7-10(5-3-4-6-14-2)8-11(13)12(9)15/h3,5,7-8,14-15H,4,6H2,1-2H3.
What are the key properties of 2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol?
2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol has a molecular weight of 225.72 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol is sourced from PubChem (CID 170495653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).