1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol

C16H23ClN2O — CID 81150118

IUPAC1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2ccc(CNC3CC3)cc2Cl)CC1
InChIInChI=1S/C16H23ClN2O/c1-16(20)6-8-19(9-7-16)15-5-2-12(10-14(15)17)11-18-13-3-4-13/h2,5,10,13,18,20H,3-4,6-9,11H2,1H3
InChIKeyYPNRWFGIMQVNEL-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.94
Rot. Bonds4

About 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol

1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol (PubChem CID 81150118) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol
PubChem CID81150118
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2ccc(CNC3CC3)cc2Cl)CC1
InChIInChI=1S/C16H23ClN2O/c1-16(20)6-8-19(9-7-16)15-5-2-12(10-14(15)17)11-18-13-3-4-13/h2,5,10,13,18,20H,3-4,6-9,11H2,1H3
InChIKeyYPNRWFGIMQVNEL-UHFFFAOYSA-N
XLogP2.94
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 81146013
N-[(3-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 81152518
N-[[4-(4,4-dimethylpiperidin-1-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 62932457
1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol
CID 107405481
1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol
CID 103356931
N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 81149173
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 81143390
N-[(3-chloro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 106816236
N-[(4-bromo-3-chlorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 103581523
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 81144619
1-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]-3-methylpyrrolidin-3-ol
CID 103356996
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol (CID 81150118) is 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2ccc(CNC3CC3)cc2Cl)CC1.
What is the InChIKey of 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol?
The InChIKey is YPNRWFGIMQVNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-16(20)6-8-19(9-7-16)15-5-2-12(10-14(15)17)11-18-13-3-4-13/h2,5,10,13,18,20H,3-4,6-9,11H2,1H3.
What are the key properties of 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol?
1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol has a molecular weight of 294.83 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 81150118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).