4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride

C11H20Cl3NO2 — CID 3064886

IUPAC4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCC(N(CCCl)CCCl)CC1
InChIInChI=1S/C11H19Cl2NO2.ClH/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16;/h9-10H,1-8H2,(H,15,16);1H
InChIKeyVRJMNHUGUFAWLP-UHFFFAOYSA-N
MW304.65 g/mol
LogP2.83
Rot. Bonds6

About 4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride

4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 3064886) has the molecular formula C11H20Cl3NO2 and a molecular weight of 304.65 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID3064886
Molecular FormulaC11H20Cl3NO2
Molecular Weight304.65 g/mol
Exact Mass303.06
IUPAC Name4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCC(N(CCCl)CCCl)CC1
InChIInChI=1S/C11H19Cl2NO2.ClH/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16;/h9-10H,1-8H2,(H,15,16);1H
InChIKeyVRJMNHUGUFAWLP-UHFFFAOYSA-N
XLogP2.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.65
LogP ≤ 52.83
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-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 3064886) is 4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCC(N(CCCl)CCCl)CC1.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is VRJMNHUGUFAWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl2NO2.ClH/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16;/h9-10H,1-8H2,(H,15,16);1H.
What are the key properties of 4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 304.65 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 3064886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).