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

C13H20Cl2N2O2 — CID 3027371

IUPAC2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
SMILESCCCCNCCOC(=O)c1ccc(N)cc1Cl.Cl
InChIInChI=1S/C13H19ClN2O2.ClH/c1-2-3-6-16-7-8-18-13(17)11-5-4-10(15)9-12(11)14;/h4-5,9,16H,2-3,6-8,15H2,1H3;1H
InChIKeyIQNORNANHIJAFK-UHFFFAOYSA-N
MW307.22 g/mol
LogP2.89
Rot. Bonds7

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

2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride (PubChem CID 3027371) has the molecular formula C13H20Cl2N2O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Name2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
PubChem CID3027371
Molecular FormulaC13H20Cl2N2O2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
SMILESCCCCNCCOC(=O)c1ccc(N)cc1Cl.Cl
InChIInChI=1S/C13H19ClN2O2.ClH/c1-2-3-6-16-7-8-18-13(17)11-5-4-10(15)9-12(11)14;/h4-5,9,16H,2-3,6-8,15H2,1H3;1H
InChIKeyIQNORNANHIJAFK-UHFFFAOYSA-N
XLogP2.89
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 52.89
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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Related Compounds

2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
CID 3027375
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
CID 103178455
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
butyl 4-amino-2-methylbenzoate
CID 45089758
1-(4-amino-2-chlorophenyl)dodecan-1-one
CID 65426442
4-amino-2-chloro-N-ethylbenzamide;hydrochloride
CID 47000809
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
2-(butylamino)ethyl 3,4-difluorobenzoate
CID 82532364

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride?
The IUPAC name of 2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride (CID 3027371) is 2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride.
What is the SMILES notation for 2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride?
The canonical SMILES for 2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride is CCCCNCCOC(=O)c1ccc(N)cc1Cl.Cl.
What is the InChIKey of 2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride?
The InChIKey is IQNORNANHIJAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2.ClH/c1-2-3-6-16-7-8-18-13(17)11-5-4-10(15)9-12(11)14;/h4-5,9,16H,2-3,6-8,15H2,1H3;1H.
What are the key properties of 2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride?
2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride has a molecular weight of 307.22 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride is sourced from PubChem (CID 3027371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).