N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine

C13H15Cl2N3 — CID 107867363

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine
SMILESCCC(CCl)(CCl)Nc1ncnc2ccccc12
InChIInChI=1S/C13H15Cl2N3/c1-2-13(7-14,8-15)18-12-10-5-3-4-6-11(10)16-9-17-12/h3-6,9H,2,7-8H2,1H3,(H,16,17,18)
InChIKeyUNZMPDIVOXHEBT-UHFFFAOYSA-N
MW284.19 g/mol
LogP3.67
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine

N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine (PubChem CID 107867363) 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]quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine
PubChem CID107867363
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine
SMILESCCC(CCl)(CCl)Nc1ncnc2ccccc12
InChIInChI=1S/C13H15Cl2N3/c1-2-13(7-14,8-15)18-12-10-5-3-4-6-11(10)16-9-17-12/h3-6,9H,2,7-8H2,1H3,(H,16,17,18)
InChIKeyUNZMPDIVOXHEBT-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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Related Compounds

2-methyl-2-(quinazolin-4-ylamino)butan-1-ol
CID 64555655
2-ethyl-2-(quinazolin-4-ylamino)butanoic acid
CID 79806959
N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine
CID 114010824
N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine
CID 79266861
2-methyl-2-(quinazolin-4-ylamino)propanoic acid
CID 61261745
2-methyl-1-(quinazolin-4-ylamino)pentan-2-ol
CID 113234742
N-[1-chloro-2-(chloromethyl)butan-2-yl]pyridin-2-amine
CID 107867262
2-[(6-aminoquinazolin-4-yl)amino]-2-ethylpropane-1,3-diol
CID 107864539
N-[2-methyl-1-(2-methylphenoxy)propan-2-yl]quinazolin-4-amine
CID 20545409
N-(1-chloro-4-methylpentan-2-yl)quinazolin-4-amine
CID 65029030
N-ethylquinazolin-4-amine;fluorobenzene
CID 174725840
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 107867364

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine (CID 107867363) is N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine is CCC(CCl)(CCl)Nc1ncnc2ccccc12.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine?
The InChIKey is UNZMPDIVOXHEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3/c1-2-13(7-14,8-15)18-12-10-5-3-4-6-11(10)16-9-17-12/h3-6,9H,2,7-8H2,1H3,(H,16,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-amine?
N-[1-chloro-2-(chloromethyl)butan-2-yl]quinazolin-4-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]quinazolin-4-amine is sourced from PubChem (CID 107867363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).