2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol

C13H19ClN2O — CID 79879742

IUPAC2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol
SMILESCC1CN(Cc2cc(Cl)ccc2O)CCC1N
InChIInChI=1S/C13H19ClN2O/c1-9-7-16(5-4-12(9)15)8-10-6-11(14)2-3-13(10)17/h2-3,6,9,12,17H,4-5,7-8,15H2,1H3
InChIKeyHHVLUBIWWPDUAK-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.21
Rot. Bonds2

About 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol

2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol (PubChem CID 79879742) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol
PubChem CID79879742
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol
SMILESCC1CN(Cc2cc(Cl)ccc2O)CCC1N
InChIInChI=1S/C13H19ClN2O/c1-9-7-16(5-4-12(9)15)8-10-6-11(14)2-3-13(10)17/h2-3,6,9,12,17H,4-5,7-8,15H2,1H3
InChIKeyHHVLUBIWWPDUAK-UHFFFAOYSA-N
XLogP2.21
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.21
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

1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 55167509
4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82985685
1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867288
4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol
CID 63862971
1-[(2,3-dichlorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79879944
1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119925159
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79879309
(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol?
The IUPAC name of 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol (CID 79879742) is 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol?
The canonical SMILES for 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol is CC1CN(Cc2cc(Cl)ccc2O)CCC1N.
What is the InChIKey of 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol?
The InChIKey is HHVLUBIWWPDUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-9-7-16(5-4-12(9)15)8-10-6-11(14)2-3-13(10)17/h2-3,6,9,12,17H,4-5,7-8,15H2,1H3.
What are the key properties of 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol?
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol has a molecular weight of 254.76 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol is sourced from PubChem (CID 79879742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).