3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine

C13H19ClN4 — CID 135498315

IUPAC3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC/N=C1\NC=NC2C=C(Cl)C=CC12
InChIInChI=1S/C13H19ClN4/c1-18(2)7-3-6-15-13-11-5-4-10(14)8-12(11)16-9-17-13/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H,15,16,17)
InChIKeyIHVLCFGXWABDPI-UHFFFAOYSA-N
MW266.78 g/mol
LogP1.65
Rot. Bonds4

About 3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine

3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine (PubChem CID 135498315) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is 3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine
PubChem CID135498315
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC/N=C1\NC=NC2C=C(Cl)C=CC12
InChIInChI=1S/C13H19ClN4/c1-18(2)7-3-6-15-13-11-5-4-10(14)8-12(11)16-9-17-13/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H,15,16,17)
InChIKeyIHVLCFGXWABDPI-UHFFFAOYSA-N
XLogP1.65
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine (CID 135498315) is 3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine is CN(C)CCC/N=C1\NC=NC2C=C(Cl)C=CC12.
What is the InChIKey of 3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine?
The InChIKey is IHVLCFGXWABDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4/c1-18(2)7-3-6-15-13-11-5-4-10(14)8-12(11)16-9-17-13/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine?
3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine has a molecular weight of 266.78 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-4a,8a-dihydro-3H-quinazolin-4-ylidene)amino]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 135498315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).