3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol

C14H20ClNO — CID 79831452

IUPAC3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol
SMILESCC1(C)CCCC1NCc1c(O)cccc1Cl
InChIInChI=1S/C14H20ClNO/c1-14(2)8-4-7-13(14)16-9-10-11(15)5-3-6-12(10)17/h3,5-6,13,16-17H,4,7-9H2,1-2H3
InChIKeyRZJTZRKZHNTBIT-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.71
Rot. Bonds3

About 3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol

3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol (PubChem CID 79831452) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol
PubChem CID79831452
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol
SMILESCC1(C)CCCC1NCc1c(O)cccc1Cl
InChIInChI=1S/C14H20ClNO/c1-14(2)8-4-7-13(14)16-9-10-11(15)5-3-6-12(10)17/h3,5-6,13,16-17H,4,7-9H2,1-2H3
InChIKeyRZJTZRKZHNTBIT-UHFFFAOYSA-N
XLogP3.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.71
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

N-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861477
N-[(2-chloro-6-methoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 104816053
N-[(2,6-difluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79861181
2,4-dichloro-6-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol
CID 79861227
1-(2,6-dichlorophenoxy)-3-[(2,2-dimethylcyclopentyl)amino]propan-2-ol
CID 79856856
3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol
CID 103735921
3-chloro-2-[[(1-methylcyclopropyl)methylamino]methyl]phenol
CID 103724323
[4-[[(2,2-dimethylcyclopentyl)amino]methyl]phenyl]methanol
CID 113365810
2,2-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]cyclopentan-1-amine
CID 79861537
3-chloro-2-[[(2-methoxycyclopentyl)amino]methyl]phenol
CID 78960343
N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861962
3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol
CID 78959324

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol (CID 79831452) is 3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol is CC1(C)CCCC1NCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol?
The InChIKey is RZJTZRKZHNTBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-14(2)8-4-7-13(14)16-9-10-11(15)5-3-6-12(10)17/h3,5-6,13,16-17H,4,7-9H2,1-2H3.
What are the key properties of 3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol?
3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol has a molecular weight of 253.77 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol is sourced from PubChem (CID 79831452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).