3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol

C13H18ClNO — CID 103735921

IUPAC3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol
SMILESCC1(CNCc2c(O)cccc2Cl)CCC1
InChIInChI=1S/C13H18ClNO/c1-13(6-3-7-13)9-15-8-10-11(14)4-2-5-12(10)16/h2,4-5,15-16H,3,6-9H2,1H3
InChIKeyMVYNJOWDCKCLAY-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.33
Rot. Bonds4

About 3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol

3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol (PubChem CID 103735921) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol
PubChem CID103735921
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol
SMILESCC1(CNCc2c(O)cccc2Cl)CCC1
InChIInChI=1S/C13H18ClNO/c1-13(6-3-7-13)9-15-8-10-11(14)4-2-5-12(10)16/h2,4-5,15-16H,3,6-9H2,1H3
InChIKeyMVYNJOWDCKCLAY-UHFFFAOYSA-N
XLogP3.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[[(1-methylcyclopropyl)methylamino]methyl]phenol
CID 103724323
3-chloro-2-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 78960288
1-(2-chloro-6-methoxyphenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735799
3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol
CID 78960594
3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol
CID 107267317
3-chloro-2-[[[1-(2-methoxyethyl)cyclopropyl]methylamino]methyl]phenol
CID 103802319
1-(2-chlorophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine;hydrochloride
CID 115680463
2-[[(1-methylcyclobutyl)methylamino]methyl]phenol;hydrochloride
CID 115680456
1-(2,6-difluorophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine;hydrochloride
CID 115680411
3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol
CID 79831452
[1-[[(2,6-dichlorophenyl)methylamino]methyl]cyclopentyl]methanol
CID 113293557
[1-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanol
CID 103965941

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol (CID 103735921) is 3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol is CC1(CNCc2c(O)cccc2Cl)CCC1.
What is the InChIKey of 3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol?
The InChIKey is MVYNJOWDCKCLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-13(6-3-7-13)9-15-8-10-11(14)4-2-5-12(10)16/h2,4-5,15-16H,3,6-9H2,1H3.
What are the key properties of 3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol?
3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol has a molecular weight of 239.75 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol is sourced from PubChem (CID 103735921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).