3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine

C14H17ClN4 — CID 44577140

IUPAC3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine
SMILESNCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C14H17ClN4/c15-10-4-5-11-12(9-10)18-13-3-1-8-19(13)14(11)17-7-2-6-16/h4-5,9H,1-3,6-8,16H2/b17-14-
InChIKeyLJXBRWHMXHBTHF-VKAVYKQESA-N
MW276.77 g/mol
LogP1.89
Rot. Bonds3

About 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine

3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine (PubChem CID 44577140) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine.

Molecular Properties

Compound Name3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine
PubChem CID44577140
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine
SMILESNCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C14H17ClN4/c15-10-4-5-11-12(9-10)18-13-3-1-8-19(13)14(11)17-7-2-6-16/h4-5,9H,1-3,6-8,16H2/b17-14-
InChIKeyLJXBRWHMXHBTHF-VKAVYKQESA-N
XLogP1.89
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine?
The IUPAC name of 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine (CID 44577140) is 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine.
What is the SMILES notation for 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine?
The canonical SMILES for 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine is NCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2.
What is the InChIKey of 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine?
The InChIKey is LJXBRWHMXHBTHF-VKAVYKQESA-N. The full InChI is InChI=1S/C14H17ClN4/c15-10-4-5-11-12(9-10)18-13-3-1-8-19(13)14(11)17-7-2-6-16/h4-5,9H,1-3,6-8,16H2/b17-14-.
What are the key properties of 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine?
3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine has a molecular weight of 276.77 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine is sourced from PubChem (CID 44577140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).