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

C17H22ClN3 — CID 63388318

IUPACN-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine
SMILESCc1nnc(N(CCCl)C2CCCCC2)c2ccccc12
InChIInChI=1S/C17H22ClN3/c1-13-15-9-5-6-10-16(15)17(20-19-13)21(12-11-18)14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3
InChIKeyVMPIOWIBPSQMJY-UHFFFAOYSA-N
MW303.84 g/mol
LogP4.32
Rot. Bonds4

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

N-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine (PubChem CID 63388318) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine
PubChem CID63388318
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC NameN-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine
SMILESCc1nnc(N(CCCl)C2CCCCC2)c2ccccc12
InChIInChI=1S/C17H22ClN3/c1-13-15-9-5-6-10-16(15)17(20-19-13)21(12-11-18)14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3
InChIKeyVMPIOWIBPSQMJY-UHFFFAOYSA-N
XLogP4.32
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 54.32
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-cyclohexyl-4-methylphthalazin-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine (CID 63388318) is N-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine is Cc1nnc(N(CCCl)C2CCCCC2)c2ccccc12.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine?
The InChIKey is VMPIOWIBPSQMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-13-15-9-5-6-10-16(15)17(20-19-13)21(12-11-18)14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine?
N-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine has a molecular weight of 303.84 g/mol, XLogP of 4.32, 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-cyclohexyl-4-methylphthalazin-1-amine is sourced from PubChem (CID 63388318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).