N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine

C13H15Cl2N3 — CID 114010824

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine
SMILESCCC(CCl)(CCl)Nc1nncc2ccccc12
InChIInChI=1S/C13H15Cl2N3/c1-2-13(8-14,9-15)17-12-11-6-4-3-5-10(11)7-16-18-12/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKeyJUCWRDDYDFVCQX-UHFFFAOYSA-N
MW284.19 g/mol
LogP3.67
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine

N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine (PubChem CID 114010824) has the molecular formula C13H15Cl2N3 and a molecular weight of 284.19 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine
PubChem CID114010824
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine
SMILESCCC(CCl)(CCl)Nc1nncc2ccccc12
InChIInChI=1S/C13H15Cl2N3/c1-2-13(8-14,9-15)17-12-11-6-4-3-5-10(11)7-16-18-12/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKeyJUCWRDDYDFVCQX-UHFFFAOYSA-N
XLogP3.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.67
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-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine (CID 114010824) is N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine is CCC(CCl)(CCl)Nc1nncc2ccccc12.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine?
The InChIKey is JUCWRDDYDFVCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3/c1-2-13(8-14,9-15)17-12-11-6-4-3-5-10(11)7-16-18-12/h3-7H,2,8-9H2,1H3,(H,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine?
N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine has a molecular weight of 284.19 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine is sourced from PubChem (CID 114010824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).