4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid

C15H21Cl2NO2 — CID 143136176

IUPAC4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid
SMILESO=C(O)CCCC1=CC=C(N(CCCl)CCCl)CC=C1
InChIInChI=1S/C15H21Cl2NO2/c16-9-11-18(12-10-17)14-5-1-3-13(7-8-14)4-2-6-15(19)20/h1,3,7-8H,2,4-6,9-12H2,(H,19,20)
InChIKeyWQZQEKHSNVBBBU-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.79
Rot. Bonds9

About 4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid

4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid (PubChem CID 143136176) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid
PubChem CID143136176
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC Name4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid
SMILESO=C(O)CCCC1=CC=C(N(CCCl)CCCl)CC=C1
InChIInChI=1S/C15H21Cl2NO2/c16-9-11-18(12-10-17)14-5-1-3-13(7-8-14)4-2-6-15(19)20/h1,3,7-8H,2,4-6,9-12H2,(H,19,20)
InChIKeyWQZQEKHSNVBBBU-UHFFFAOYSA-N
XLogP3.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
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-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid?
The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid (CID 143136176) is 4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid is O=C(O)CCCC1=CC=C(N(CCCl)CCCl)CC=C1.
What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid?
The InChIKey is WQZQEKHSNVBBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2/c16-9-11-18(12-10-17)14-5-1-3-13(7-8-14)4-2-6-15(19)20/h1,3,7-8H,2,4-6,9-12H2,(H,19,20).
What are the key properties of 4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid?
4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid has a molecular weight of 318.24 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid is sourced from PubChem (CID 143136176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).