3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol

C12H16ClNO2 — CID 114318227

IUPAC3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol
SMILESOc1cccc(Cl)c1CNCC1CC(O)C1
InChIInChI=1S/C12H16ClNO2/c13-11-2-1-3-12(16)10(11)7-14-6-8-4-9(15)5-8/h1-3,8-9,14-16H,4-7H2
InChIKeyNARDPSAOOKWXQY-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.91
Rot. Bonds4

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

3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol (PubChem CID 114318227) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol
PubChem CID114318227
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol
SMILESOc1cccc(Cl)c1CNCC1CC(O)C1
InChIInChI=1S/C12H16ClNO2/c13-11-2-1-3-12(16)10(11)7-14-6-8-4-9(15)5-8/h1-3,8-9,14-16H,4-7H2
InChIKeyNARDPSAOOKWXQY-UHFFFAOYSA-N
XLogP1.91
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295498
N-[(2,6-dichlorophenyl)methyl]-1-[3-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine
CID 46231607
N-[(2,6-dichlorophenyl)methyl]-1-[3-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride
CID 90664483
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
2-[(2,6-dichlorophenyl)methylamino]cyclohexan-1-ol
CID 55063698
3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 114317858
3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclobutan-1-ol
CID 66005122
3-chloro-2-[[(1-methylcyclopropyl)methylamino]methyl]phenol
CID 103724323
3-[[(2,3-dichlorophenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270651
3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol
CID 103735921
2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol
CID 66004538
3-chloro-2-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 78960288

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol (CID 114318227) is 3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol is Oc1cccc(Cl)c1CNCC1CC(O)C1.
What is the InChIKey of 3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol?
The InChIKey is NARDPSAOOKWXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-11-2-1-3-12(16)10(11)7-14-6-8-4-9(15)5-8/h1-3,8-9,14-16H,4-7H2.
What are the key properties of 3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol?
3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol has a molecular weight of 241.72 g/mol, XLogP of 1.91, 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-hydroxycyclobutyl)methylamino]methyl]phenol is sourced from PubChem (CID 114318227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).