2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride

C15H22Cl2N2O2 — CID 3027375

IUPAC2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
SMILESCl.Nc1ccc(C(=O)OCCNC2CCCCC2)c(Cl)c1
InChIInChI=1S/C15H21ClN2O2.ClH/c16-14-10-11(17)6-7-13(14)15(19)20-9-8-18-12-4-2-1-3-5-12;/h6-7,10,12,18H,1-5,8-9,17H2;1H
InChIKeyIXGBOFGRENQNRU-UHFFFAOYSA-N
MW333.26 g/mol
LogP3.42
Rot. Bonds5

About 2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride

2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride (PubChem CID 3027375) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Name2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
PubChem CID3027375
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Name2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
SMILESCl.Nc1ccc(C(=O)OCCNC2CCCCC2)c(Cl)c1
InChIInChI=1S/C15H21ClN2O2.ClH/c16-14-10-11(17)6-7-13(14)15(19)20-9-8-18-12-4-2-1-3-5-12;/h6-7,10,12,18H,1-5,8-9,17H2;1H
InChIKeyIXGBOFGRENQNRU-UHFFFAOYSA-N
XLogP3.42
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride?
The IUPAC name of 2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride (CID 3027375) is 2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride.
What is the SMILES notation for 2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride?
The canonical SMILES for 2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride is Cl.Nc1ccc(C(=O)OCCNC2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride?
The InChIKey is IXGBOFGRENQNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c16-14-10-11(17)6-7-13(14)15(19)20-9-8-18-12-4-2-1-3-5-12;/h6-7,10,12,18H,1-5,8-9,17H2;1H.
What are the key properties of 2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride?
2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride is sourced from PubChem (CID 3027375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).