N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine

C13H16ClN3 — CID 79266861

IUPACN-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine
SMILESCC(C)C(CCl)Nc1ncnc2ccccc12
InChIInChI=1S/C13H16ClN3/c1-9(2)12(7-14)17-13-10-5-3-4-6-11(10)15-8-16-13/h3-6,8-9,12H,7H2,1-2H3,(H,15,16,17)
InChIKeyMLZYNMZWLHNPKJ-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.31
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine

N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine (PubChem CID 79266861) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine
PubChem CID79266861
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine
SMILESCC(C)C(CCl)Nc1ncnc2ccccc12
InChIInChI=1S/C13H16ClN3/c1-9(2)12(7-14)17-13-10-5-3-4-6-11(10)15-8-16-13/h3-6,8-9,12H,7H2,1-2H3,(H,15,16,17)
InChIKeyMLZYNMZWLHNPKJ-UHFFFAOYSA-N
XLogP3.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-N-quinazolin-4-ylpentane-1,3-diamine
CID 114178266
N-(1-chloro-4-methylpentan-2-yl)quinazolin-4-amine
CID 65029030
N-(1-chloro-3-methylbutan-2-yl)quinolin-4-amine
CID 79267735
N-heptan-2-ylquinazolin-4-amine
CID 54950682
N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine
CID 107867363
3-methyl-1-(quinazolin-4-ylamino)butan-2-ol
CID 113240545
N-undecan-2-ylquinazolin-4-amine
CID 86111387
2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol
CID 103683883
N-(4-methylsulfonylbutan-2-yl)quinazolin-4-amine
CID 133386758
(2R)-4-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6922206
(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid
CID 725448
(2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6928136

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine (CID 79266861) is N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine is CC(C)C(CCl)Nc1ncnc2ccccc12.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine?
The InChIKey is MLZYNMZWLHNPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9(2)12(7-14)17-13-10-5-3-4-6-11(10)15-8-16-13/h3-6,8-9,12H,7H2,1-2H3,(H,15,16,17).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine?
N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine has a molecular weight of 249.75 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine is sourced from PubChem (CID 79266861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).