1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine

C16H24ClN — CID 103498686

IUPAC1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine
SMILESCc1cc(N2CCC(C(C)C)CC2)ccc1CCl
InChIInChI=1S/C16H24ClN/c1-12(2)14-6-8-18(9-7-14)16-5-4-15(11-17)13(3)10-16/h4-5,10,12,14H,6-9,11H2,1-3H3
InChIKeyNMBXVGTVJHULGU-UHFFFAOYSA-N
MW265.83 g/mol
LogP4.61
Rot. Bonds3

About 1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine

1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine (PubChem CID 103498686) has the molecular formula C16H24ClN and a molecular weight of 265.83 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine
PubChem CID103498686
Molecular FormulaC16H24ClN
Molecular Weight265.83 g/mol
Exact Mass265.16
IUPAC Name1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine
SMILESCc1cc(N2CCC(C(C)C)CC2)ccc1CCl
InChIInChI=1S/C16H24ClN/c1-12(2)14-6-8-18(9-7-14)16-5-4-15(11-17)13(3)10-16/h4-5,10,12,14H,6-9,11H2,1-3H3
InChIKeyNMBXVGTVJHULGU-UHFFFAOYSA-N
XLogP4.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.83
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)phenyl]propan-2-amine
CID 103503923
1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine
CID 55039069
1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine
CID 62131581
1-[1-[4-(ethylaminomethyl)-3-methylphenyl]pyrrolidin-3-yl]ethanol
CID 112626665
N-[[4-(4-ethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62134046
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine
CID 107085565
1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-ol
CID 63059803
1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080833
1-[2-methyl-4-(4-propylpiperidin-1-yl)phenyl]butan-2-amine
CID 63793962
3-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505094
N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 62135677
[4-(4-tert-butylpiperidin-1-yl)-2-methylphenyl]methanol
CID 62135741

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine?
The IUPAC name of 1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine (CID 103498686) is 1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine?
The canonical SMILES for 1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine is Cc1cc(N2CCC(C(C)C)CC2)ccc1CCl.
What is the InChIKey of 1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine?
The InChIKey is NMBXVGTVJHULGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN/c1-12(2)14-6-8-18(9-7-14)16-5-4-15(11-17)13(3)10-16/h4-5,10,12,14H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine?
1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine has a molecular weight of 265.83 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 103498686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).