1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine

C16H31BrN2 — CID 65010468

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(CC2(CBr)CCCCCC2)CC1
InChIInChI=1S/C16H31BrN2/c1-18(2)15-7-11-19(12-8-15)14-16(13-17)9-5-3-4-6-10-16/h15H,3-14H2,1-2H3
InChIKeyPRJYBVVDMMKXAB-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.75
Rot. Bonds4

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine

1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 65010468) has the molecular formula C16H31BrN2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine
PubChem CID65010468
Molecular FormulaC16H31BrN2
Molecular Weight331.34 g/mol
Exact Mass330.17
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(CC2(CBr)CCCCCC2)CC1
InChIInChI=1S/C16H31BrN2/c1-18(2)15-7-11-19(12-8-15)14-16(13-17)9-5-3-4-6-10-16/h15H,3-14H2,1-2H3
InChIKeyPRJYBVVDMMKXAB-UHFFFAOYSA-N
XLogP3.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine (CID 65010468) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(CC2(CBr)CCCCCC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is PRJYBVVDMMKXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrN2/c1-18(2)15-7-11-19(12-8-15)14-16(13-17)9-5-3-4-6-10-16/h15H,3-14H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine?
1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 331.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 65010468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).