N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine

C16H31BrN2 — CID 65007383

IUPACN-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine
SMILESCN1CCCC(N(C)CC2(CBr)CCCCCC2)C1
InChIInChI=1S/C16H31BrN2/c1-18-11-7-8-15(12-18)19(2)14-16(13-17)9-5-3-4-6-10-16/h15H,3-14H2,1-2H3
InChIKeyZZEGFWVXSJGCLB-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.75
Rot. Bonds4

About N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine

N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine (PubChem CID 65007383) has the molecular formula C16H31BrN2 and a molecular weight of 331.34 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine
PubChem CID65007383
Molecular FormulaC16H31BrN2
Molecular Weight331.34 g/mol
Exact Mass330.17
IUPAC NameN-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine
SMILESCN1CCCC(N(C)CC2(CBr)CCCCCC2)C1
InChIInChI=1S/C16H31BrN2/c1-18-11-7-8-15(12-18)19(2)14-16(13-17)9-5-3-4-6-10-16/h15H,3-14H2,1-2H3
InChIKeyZZEGFWVXSJGCLB-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 N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine?
The IUPAC name of N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine (CID 65007383) is N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine.
What is the SMILES notation for N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine?
The canonical SMILES for N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine is CN1CCCC(N(C)CC2(CBr)CCCCCC2)C1.
What is the InChIKey of N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine?
The InChIKey is ZZEGFWVXSJGCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrN2/c1-18-11-7-8-15(12-18)19(2)14-16(13-17)9-5-3-4-6-10-16/h15H,3-14H2,1-2H3.
What are the key properties of N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine?
N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-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 N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-3-amine is sourced from PubChem (CID 65007383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).