3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol

C13H18ClNO2 — CID 113346316

IUPAC3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol
SMILESCC1CC(NCc2c(O)cccc2Cl)CCO1
InChIInChI=1S/C13H18ClNO2/c1-9-7-10(5-6-17-9)15-8-11-12(14)3-2-4-13(11)16/h2-4,9-10,15-16H,5-8H2,1H3
InChIKeyQDSJSBVMGGJJBS-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.70
Rot. Bonds3

About 3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol

3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol (PubChem CID 113346316) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol
PubChem CID113346316
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol
SMILESCC1CC(NCc2c(O)cccc2Cl)CCO1
InChIInChI=1S/C13H18ClNO2/c1-9-7-10(5-6-17-9)15-8-11-12(14)3-2-4-13(11)16/h2-4,9-10,15-16H,5-8H2,1H3
InChIKeyQDSJSBVMGGJJBS-UHFFFAOYSA-N
XLogP2.70
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 113277184
N-[(2-ethylphenyl)methyl]-2-methyloxan-4-amine
CID 64681355
N-[(2,6-dichlorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64741298
N-(1H-indol-4-ylmethyl)-2-methyloxan-4-amine
CID 113346334
N-[(2-chloro-6-methoxyphenyl)methyl]-2-propan-2-yloxan-4-amine
CID 103897258
3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol
CID 104665764
2-methyl-N-(quinolin-8-ylmethyl)oxan-4-amine
CID 81428245
N-(2-bromo-3-chlorophenyl)-2-methyloxan-4-amine
CID 103478032
3-chloro-2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]phenol
CID 113276518
3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol
CID 78959324
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 115652971
N-[[4-(methoxymethyl)phenyl]methyl]-2-methyloxan-4-amine
CID 103887979

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol (CID 113346316) is 3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol is CC1CC(NCc2c(O)cccc2Cl)CCO1.
What is the InChIKey of 3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol?
The InChIKey is QDSJSBVMGGJJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9-7-10(5-6-17-9)15-8-11-12(14)3-2-4-13(11)16/h2-4,9-10,15-16H,5-8H2,1H3.
What are the key properties of 3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol?
3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol has a molecular weight of 255.74 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol is sourced from PubChem (CID 113346316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).