1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine

C21H31ClN4O — CID 165120118

IUPAC1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine
SMILESCNCc1ccc(Cl)c(C)c1.Cc1ccc(N2CCCCC2)nc1.NC=O
InChIInChI=1S/C11H16N2.C9H12ClN.CH3NO/c1-10-5-6-11(12-9-10)13-7-3-2-4-8-13;1-7-5-8(6-11-2)3-4-9(7)10;2-1-3/h5-6,9H,2-4,7-8H2,1H3;3-5,11H,6H2,1-2H3;1H,(H2,2,3)
InChIKeyMLJGFWIJCUSFIT-UHFFFAOYSA-N
MW390.96 g/mol
LogP3.85
Rot. Bonds3

About 1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine

1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine (PubChem CID 165120118) has the molecular formula C21H31ClN4O and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine
PubChem CID165120118
Molecular FormulaC21H31ClN4O
Molecular Weight390.96 g/mol
Exact Mass390.22
IUPAC Name1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine
SMILESCNCc1ccc(Cl)c(C)c1.Cc1ccc(N2CCCCC2)nc1.NC=O
InChIInChI=1S/C11H16N2.C9H12ClN.CH3NO/c1-10-5-6-11(12-9-10)13-7-3-2-4-8-13;1-7-5-8(6-11-2)3-4-9(7)10;2-1-3/h5-6,9H,2-4,7-8H2,1H3;3-5,11H,6H2,1-2H3;1H,(H2,2,3)
InChIKeyMLJGFWIJCUSFIT-UHFFFAOYSA-N
XLogP3.85
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea
CID 165119795
1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea;2-piperidin-1-ylpyrazine
CID 165120065
2-(4-chloro-3-methylphenoxy)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745410
butane;5-methyl-2-piperidin-1-ylpyridine
CID 170641231
4-[5-(methylaminomethyl)-2-pyridinyl]piperazine-1-carbaldehyde
CID 102546827
1-[2-(azocan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 62280361
N-[(4-chloro-3-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 113362652
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153
2,4-dimethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528042
1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine
CID 78881838
1-(6-piperidin-1-yl-3-pyridinyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 56824519
N-[[6-(azocan-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62279303

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine (CID 165120118) is 1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine is CNCc1ccc(Cl)c(C)c1.Cc1ccc(N2CCCCC2)nc1.NC=O.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine?
The InChIKey is MLJGFWIJCUSFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2.C9H12ClN.CH3NO/c1-10-5-6-11(12-9-10)13-7-3-2-4-8-13;1-7-5-8(6-11-2)3-4-9(7)10;2-1-3/h5-6,9H,2-4,7-8H2,1H3;3-5,11H,6H2,1-2H3;1H,(H2,2,3).
What are the key properties of 1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine?
1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine has a molecular weight of 390.96 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-N-methylmethanamine;formamide;5-methyl-2-piperidin-1-ylpyridine is sourced from PubChem (CID 165120118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).