4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine

C14H20ClNO2 — CID 68573534

IUPAC4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESO=C(O)CCCCl.c1ccc2c(c1)CCCCN2
InChIInChI=1S/C10H13N.C4H7ClO2/c1-2-7-10-9(5-1)6-3-4-8-11-10;5-3-1-2-4(6)7/h1-2,5,7,11H,3-4,6,8H2;1-3H2,(H,6,7)
InChIKeyXXGCKRXWNGDETJ-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.52
Rot. Bonds3

About 4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine

4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 68573534) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID68573534
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESO=C(O)CCCCl.c1ccc2c(c1)CCCCN2
InChIInChI=1S/C10H13N.C4H7ClO2/c1-2-7-10-9(5-1)6-3-4-8-11-10;5-3-1-2-4(6)7/h1-2,5,7,11H,3-4,6,8H2;1-3H2,(H,6,7)
InChIKeyXXGCKRXWNGDETJ-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine (CID 68573534) is 4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine is O=C(O)CCCCl.c1ccc2c(c1)CCCCN2.
What is the InChIKey of 4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is XXGCKRXWNGDETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C4H7ClO2/c1-2-7-10-9(5-1)6-3-4-8-11-10;5-3-1-2-4(6)7/h1-2,5,7,11H,3-4,6,8H2;1-3H2,(H,6,7).
What are the key properties of 4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine?
4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 269.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 68573534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).