N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine

C12H17BrN2 — CID 102861074

IUPACN-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine
SMILESBrCCN(Cc1ccncc1)C1CCC1
InChIInChI=1S/C12H17BrN2/c13-6-9-15(12-2-1-3-12)10-11-4-7-14-8-5-11/h4-5,7-8,12H,1-3,6,9-10H2
InChIKeyKPNAQVMAKOWQPN-UHFFFAOYSA-N
MW269.19 g/mol
LogP2.83
Rot. Bonds5

About N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine

N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine (PubChem CID 102861074) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine
PubChem CID102861074
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC NameN-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine
SMILESBrCCN(Cc1ccncc1)C1CCC1
InChIInChI=1S/C12H17BrN2/c13-6-9-15(12-2-1-3-12)10-11-4-7-14-8-5-11/h4-5,7-8,12H,1-3,6,9-10H2
InChIKeyKPNAQVMAKOWQPN-UHFFFAOYSA-N
XLogP2.83
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.83
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-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine?
The IUPAC name of N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine (CID 102861074) is N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine?
The canonical SMILES for N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine is BrCCN(Cc1ccncc1)C1CCC1.
What is the InChIKey of N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine?
The InChIKey is KPNAQVMAKOWQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c13-6-9-15(12-2-1-3-12)10-11-4-7-14-8-5-11/h4-5,7-8,12H,1-3,6,9-10H2.
What are the key properties of N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine?
N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine has a molecular weight of 269.19 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine is sourced from PubChem (CID 102861074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).