2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol

C15H22ClNO3 — CID 104664000

IUPAC2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol
SMILESCOc1cc(Cl)cc(CNC2CCCCCC2O)c1O
InChIInChI=1S/C15H22ClNO3/c1-20-14-8-11(16)7-10(15(14)19)9-17-12-5-3-2-4-6-13(12)18/h7-8,12-13,17-19H,2-6,9H2,1H3
InChIKeyRBXVTCFBAHDCMZ-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.84
Rot. Bonds4

About 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol

2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol (PubChem CID 104664000) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol
PubChem CID104664000
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol
SMILESCOc1cc(Cl)cc(CNC2CCCCCC2O)c1O
InChIInChI=1S/C15H22ClNO3/c1-20-14-8-11(16)7-10(15(14)19)9-17-12-5-3-2-4-6-13(12)18/h7-8,12-13,17-19H,2-6,9H2,1H3
InChIKeyRBXVTCFBAHDCMZ-UHFFFAOYSA-N
XLogP2.84
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 104646371
4-chloro-2-[[(2,4-dimethylcyclohexyl)amino]methyl]-6-methoxyphenol
CID 104663878
2-[(2,4-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62365081
4-chloro-2-methoxy-6-[[(1-methylpiperidin-3-yl)amino]methyl]phenol
CID 104646165
cis-(1R,2S)-2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 124555929
2-[(2-methoxyphenyl)methylamino]cyclopentan-1-ol
CID 60713485
trans-(1S,2S)-2-[(2,3-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 94414022
tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237605
4-chloro-2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenol
CID 104640025
2-[(2-fluoro-3-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 104791760
4-chloro-2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]-6-methoxyphenol
CID 105414681
5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 104646399

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol?
The IUPAC name of 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol (CID 104664000) is 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol.
What is the SMILES notation for 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol?
The canonical SMILES for 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol is COc1cc(Cl)cc(CNC2CCCCCC2O)c1O.
What is the InChIKey of 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol?
The InChIKey is RBXVTCFBAHDCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-20-14-8-11(16)7-10(15(14)19)9-17-12-5-3-2-4-6-13(12)18/h7-8,12-13,17-19H,2-6,9H2,1H3.
What are the key properties of 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol?
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol has a molecular weight of 299.80 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol is sourced from PubChem (CID 104664000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).