3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol

C12H18ClNO2 — CID 115866682

IUPAC3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol
SMILESCC(O)C(C)(C)NCc1c(O)cccc1Cl
InChIInChI=1S/C12H18ClNO2/c1-8(15)12(2,3)14-7-9-10(13)5-4-6-11(9)16/h4-6,8,14-16H,7H2,1-3H3
InChIKeyCVRRWIZHXQSIRN-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.29
Rot. Bonds4

About 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol

3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol (PubChem CID 115866682) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol
PubChem CID115866682
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol
SMILESCC(O)C(C)(C)NCc1c(O)cccc1Cl
InChIInChI=1S/C12H18ClNO2/c1-8(15)12(2,3)14-7-9-10(13)5-4-6-11(9)16/h4-6,8,14-16H,7H2,1-3H3
InChIKeyCVRRWIZHXQSIRN-UHFFFAOYSA-N
XLogP2.29
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
CID 78959538
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115625678
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
CID 130678450
3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol
CID 79479384
3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol
CID 96951594
3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 78959543
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 78959323
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol (CID 115866682) is 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol is CC(O)C(C)(C)NCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol?
The InChIKey is CVRRWIZHXQSIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-8(15)12(2,3)14-7-9-10(13)5-4-6-11(9)16/h4-6,8,14-16H,7H2,1-3H3.
What are the key properties of 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol?
3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol has a molecular weight of 243.73 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 115866682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).