N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine

C21H27ClN2 — CID 110823411

IUPACN-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine
SMILESCC1CC(C)CN(c2ccc(CNCc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C21H27ClN2/c1-16-11-17(2)15-24(14-16)21-9-5-19(6-10-21)13-23-12-18-3-7-20(22)8-4-18/h3-10,16-17,23H,11-15H2,1-2H3
InChIKeyVBOXSBIEFSAOIT-UHFFFAOYSA-N
MW342.91 g/mol
LogP5.11
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine

N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine (PubChem CID 110823411) has the molecular formula C21H27ClN2 and a molecular weight of 342.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine
PubChem CID110823411
Molecular FormulaC21H27ClN2
Molecular Weight342.91 g/mol
Exact Mass342.19
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine
SMILESCC1CC(C)CN(c2ccc(CNCc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C21H27ClN2/c1-16-11-17(2)15-24(14-16)21-9-5-19(6-10-21)13-23-12-18-3-7-20(22)8-4-18/h3-10,16-17,23H,11-15H2,1-2H3
InChIKeyVBOXSBIEFSAOIT-UHFFFAOYSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.91
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine
CID 59545269
1-(4-chlorophenyl)-N-(2,2-dimethylpropyl)-5-methylpiperidin-3-amine
CID 83995167
[1-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 110905943
1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106670405
N-[[4-(3-methylazetidin-1-yl)phenyl]methyl]cyclopropanamine
CID 106913366
(3R,5S)-3,5-dimethyl-1-(4-propan-2-ylphenyl)piperidine
CID 164952945
N-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methyl]ethanamine
CID 93007627
1-(4-chlorophenyl)-N-methylazetidin-3-amine
CID 117002912
1-(4-chlorophenyl)-3,5-dimethylpiperazine
CID 22633049
N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 118376615
4-(3,5-dimethylpiperidin-1-yl)benzaldehyde
CID 43200250
N-[[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149134

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine (CID 110823411) is N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine is CC1CC(C)CN(c2ccc(CNCc3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine?
The InChIKey is VBOXSBIEFSAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2/c1-16-11-17(2)15-24(14-16)21-9-5-19(6-10-21)13-23-12-18-3-7-20(22)8-4-18/h3-10,16-17,23H,11-15H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine?
N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine has a molecular weight of 342.91 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine is sourced from PubChem (CID 110823411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).