4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine

C21H23ClN2O — CID 155367633

IUPAC4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine
SMILESC#CCOc1ccc2c(c1)CCc1ccc(Cl)cc1N2CCCCN
InChIInChI=1S/C21H23ClN2O/c1-2-13-25-19-9-10-20-17(14-19)6-5-16-7-8-18(22)15-21(16)24(20)12-4-3-11-23/h1,7-10,14-15H,3-6,11-13,23H2
InChIKeyDCOAKVPWEMTZPS-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.33
Rot. Bonds6

About 4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine

4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine (PubChem CID 155367633) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine.

Molecular Properties

Compound Name4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine
PubChem CID155367633
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine
SMILESC#CCOc1ccc2c(c1)CCc1ccc(Cl)cc1N2CCCCN
InChIInChI=1S/C21H23ClN2O/c1-2-13-25-19-9-10-20-17(14-19)6-5-16-7-8-18(22)15-21(16)24(20)12-4-3-11-23/h1,7-10,14-15H,3-6,11-13,23H2
InChIKeyDCOAKVPWEMTZPS-UHFFFAOYSA-N
XLogP4.33
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine?
The IUPAC name of 4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine (CID 155367633) is 4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine.
What is the SMILES notation for 4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine?
The canonical SMILES for 4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine is C#CCOc1ccc2c(c1)CCc1ccc(Cl)cc1N2CCCCN.
What is the InChIKey of 4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine?
The InChIKey is DCOAKVPWEMTZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-2-13-25-19-9-10-20-17(14-19)6-5-16-7-8-18(22)15-21(16)24(20)12-4-3-11-23/h1,7-10,14-15H,3-6,11-13,23H2.
What are the key properties of 4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine?
4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine has a molecular weight of 354.88 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine is sourced from PubChem (CID 155367633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).