3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol

C14H21ClN2O — CID 78959324

IUPAC3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol
SMILESCCN1CCCC(NCc2c(O)cccc2Cl)C1
InChIInChI=1S/C14H21ClN2O/c1-2-17-8-4-5-11(10-17)16-9-12-13(15)6-3-7-14(12)18/h3,6-7,11,16,18H,2,4-5,8-10H2,1H3
InChIKeyCKVWFYCTWSORBJ-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.62
Rot. Bonds4

About 3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol

3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol (PubChem CID 78959324) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol
PubChem CID78959324
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol
SMILESCCN1CCCC(NCc2c(O)cccc2Cl)C1
InChIInChI=1S/C14H21ClN2O/c1-2-17-8-4-5-11(10-17)16-9-12-13(15)6-3-7-14(12)18/h3,6-7,11,16,18H,2,4-5,8-10H2,1H3
InChIKeyCKVWFYCTWSORBJ-UHFFFAOYSA-N
XLogP2.62
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.62
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

2-[[(1-ethylpiperidin-3-yl)amino]methyl]-6-fluorophenol
CID 112606644
2-[[(1-ethylpiperidin-3-yl)amino]methyl]-6-methoxyphenol
CID 61170750
N-[(2,3-difluorophenyl)methyl]-1-ethylpiperidin-3-amine
CID 63667561
2-[[(1-ethylpiperidin-3-yl)amino]methyl]-4-methoxyphenol
CID 61171148
N-[(3-cyclopropylphenyl)methyl]-1-ethylpiperidin-3-amine
CID 79978789
N-[2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenyl]acetamide
CID 66419821
3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 113277184
1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 61171918
2-amino-6-chloro-N-(1-ethylpiperidin-3-yl)benzamide
CID 55244136
3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol
CID 79831452
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-ethylpiperidin-3-amine
CID 61170965
N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
CID 61170567

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol (CID 78959324) is 3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol is CCN1CCCC(NCc2c(O)cccc2Cl)C1.
What is the InChIKey of 3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol?
The InChIKey is CKVWFYCTWSORBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-2-17-8-4-5-11(10-17)16-9-12-13(15)6-3-7-14(12)18/h3,6-7,11,16,18H,2,4-5,8-10H2,1H3.
What are the key properties of 3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol?
3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol has a molecular weight of 268.79 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol is sourced from PubChem (CID 78959324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).