N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine

C12H14ClN3O — CID 106182000

IUPACN-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine
SMILESCOCC(CCl)Nc1nncc2ccccc12
InChIInChI=1S/C12H14ClN3O/c1-17-8-10(6-13)15-12-11-5-3-2-4-9(11)7-14-16-12/h2-5,7,10H,6,8H2,1H3,(H,15,16)
InChIKeyVGTDZUGWJQIJDU-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.30
Rot. Bonds5

About N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine

N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine (PubChem CID 106182000) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine
PubChem CID106182000
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine
SMILESCOCC(CCl)Nc1nncc2ccccc12
InChIInChI=1S/C12H14ClN3O/c1-17-8-10(6-13)15-12-11-5-3-2-4-9(11)7-14-16-12/h2-5,7,10H,6,8H2,1H3,(H,15,16)
InChIKeyVGTDZUGWJQIJDU-UHFFFAOYSA-N
XLogP2.30
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Methyl-1-phthalazinyl)amino]ethanol
CID 6408686
1-Phthalazinamine, N-(2-methoxyethyl)-, hydrochloride
CID 6410646
2-[(4-Chlorophthalazin-1-yl)amino]ethanol
CID 601621
N-phthalazin-1-ylacetamide
CID 101919741
N-methylphthalazin-1-amine;hydrochloride
CID 131709167
N-(2-methoxyethyl)phthalazin-1-amine
CID 6410647
N-[1-(3-fluorophenyl)ethyl]phthalazin-1-amine
CID 60631385
N-[1-(2-fluorophenyl)ethyl]phthalazin-1-amine
CID 60631408
N-[1-(4-fluorophenyl)ethyl]phthalazin-1-amine
CID 60632079
N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine
CID 60730693
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine
CID 60730816
N-(3,3,3-trifluoropropyl)phthalazin-1-amine
CID 63227036

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine (CID 106182000) is N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine is COCC(CCl)Nc1nncc2ccccc12.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine?
The InChIKey is VGTDZUGWJQIJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-17-8-10(6-13)15-12-11-5-3-2-4-9(11)7-14-16-12/h2-5,7,10H,6,8H2,1H3,(H,15,16).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine?
N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine has a molecular weight of 251.72 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)phthalazin-1-amine is sourced from PubChem (CID 106182000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).