N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine

C13H14ClN3 — CID 115455792

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine
SMILESClCC1(CNc2cnnc3ccccc23)CC1
InChIInChI=1S/C13H14ClN3/c14-8-13(5-6-13)9-15-12-7-16-17-11-4-2-1-3-10(11)12/h1-4,7H,5-6,8-9H2,(H,15,17)
InChIKeyQLPSGRDGCQFMPQ-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.06
Rot. Bonds4

About N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine

N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine (PubChem CID 115455792) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine
PubChem CID115455792
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine
SMILESClCC1(CNc2cnnc3ccccc23)CC1
InChIInChI=1S/C13H14ClN3/c14-8-13(5-6-13)9-15-12-7-16-17-11-4-2-1-3-10(11)12/h1-4,7H,5-6,8-9H2,(H,15,17)
InChIKeyQLPSGRDGCQFMPQ-UHFFFAOYSA-N
XLogP3.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine (CID 115455792) is N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine is ClCC1(CNc2cnnc3ccccc23)CC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine?
The InChIKey is QLPSGRDGCQFMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-8-13(5-6-13)9-15-12-7-16-17-11-4-2-1-3-10(11)12/h1-4,7H,5-6,8-9H2,(H,15,17).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine?
N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine has a molecular weight of 247.73 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]cinnolin-4-amine is sourced from PubChem (CID 115455792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).