8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine

C19H27ClN4 — CID 44577145

IUPAC8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine
SMILESNCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C19H27ClN4/c20-15-9-10-16-17(14-15)23-18-8-7-13-24(18)19(16)22-12-6-4-2-1-3-5-11-21/h9-10,14H,1-8,11-13,21H2/b22-19-
InChIKeyUXJXXAOJZYIMOU-QOCHGBHMSA-N
MW346.91 g/mol
LogP3.84
Rot. Bonds8

About 8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine

8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine (PubChem CID 44577145) has the molecular formula C19H27ClN4 and a molecular weight of 346.91 g/mol. Its IUPAC name is 8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine.

Molecular Properties

Compound Name8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine
PubChem CID44577145
Molecular FormulaC19H27ClN4
Molecular Weight346.91 g/mol
Exact Mass346.19
IUPAC Name8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine
SMILESNCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C19H27ClN4/c20-15-9-10-16-17(14-15)23-18-8-7-13-24(18)19(16)22-12-6-4-2-1-3-5-11-21/h9-10,14H,1-8,11-13,21H2/b22-19-
InChIKeyUXJXXAOJZYIMOU-QOCHGBHMSA-N
XLogP3.84
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.91
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine?
The IUPAC name of 8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine (CID 44577145) is 8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine.
What is the SMILES notation for 8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine?
The canonical SMILES for 8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine is NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2.
What is the InChIKey of 8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine?
The InChIKey is UXJXXAOJZYIMOU-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H27ClN4/c20-15-9-10-16-17(14-15)23-18-8-7-13-24(18)19(16)22-12-6-4-2-1-3-5-11-21/h9-10,14H,1-8,11-13,21H2/b22-19-.
What are the key properties of 8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine?
8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine has a molecular weight of 346.91 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine is sourced from PubChem (CID 44577145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).