N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine

C15H18ClN3 — CID 102871697

IUPACN-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine
SMILESCc1nnc(N(CCCl)C2CCC2)c2ccccc12
InChIInChI=1S/C15H18ClN3/c1-11-13-7-2-3-8-14(13)15(18-17-11)19(10-9-16)12-5-4-6-12/h2-3,7-8,12H,4-6,9-10H2,1H3
InChIKeyJCVAECNHFBTDIN-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.54
Rot. Bonds4

About N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine

N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine (PubChem CID 102871697) has the molecular formula C15H18ClN3 and a molecular weight of 275.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine
PubChem CID102871697
Molecular FormulaC15H18ClN3
Molecular Weight275.78 g/mol
Exact Mass275.12
IUPAC NameN-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine
SMILESCc1nnc(N(CCCl)C2CCC2)c2ccccc12
InChIInChI=1S/C15H18ClN3/c1-11-13-7-2-3-8-14(13)15(18-17-11)19(10-9-16)12-5-4-6-12/h2-3,7-8,12H,4-6,9-10H2,1H3
InChIKeyJCVAECNHFBTDIN-UHFFFAOYSA-N
XLogP3.54
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.54
H-Bond Donors ≤ 50
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-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine (CID 102871697) is N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine is Cc1nnc(N(CCCl)C2CCC2)c2ccccc12.
What is the InChIKey of N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine?
The InChIKey is JCVAECNHFBTDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3/c1-11-13-7-2-3-8-14(13)15(18-17-11)19(10-9-16)12-5-4-6-12/h2-3,7-8,12H,4-6,9-10H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine?
N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine has a molecular weight of 275.78 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclobutyl-4-methylphthalazin-1-amine is sourced from PubChem (CID 102871697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).