ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate

C17H24N2O2 — CID 100620771

IUPACethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCC2=CCCCC2)c(N)c1
InChIInChI=1S/C17H24N2O2/c1-2-21-17(20)14-8-9-16(15(18)12-14)19-11-10-13-6-4-3-5-7-13/h6,8-9,12,19H,2-5,7,10-11,18H2,1H3
InChIKeyRJAASQKJLAMUGF-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.75
Rot. Bonds6

About ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate

ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate (PubChem CID 100620771) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate
PubChem CID100620771
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCC2=CCCCC2)c(N)c1
InChIInChI=1S/C17H24N2O2/c1-2-21-17(20)14-8-9-16(15(18)12-14)19-11-10-13-6-4-3-5-7-13/h6,8-9,12,19H,2-5,7,10-11,18H2,1H3
InChIKeyRJAASQKJLAMUGF-UHFFFAOYSA-N
XLogP3.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[2-(cyclohexen-1-yl)ethylamino]-N,N-dimethylbenzamide
CID 107846340
1-N-[2-(cyclohexen-1-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 107845952
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 19143672
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-ethoxybenzamide
CID 61118160
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108959419
4-[2-(cyclohexen-1-yl)ethylamino]-3-fluorobenzamide
CID 126811874
ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 7471627
4-amino-3-[2-(cyclopenten-1-yl)ethylamino]benzamide
CID 114152757
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112943267
3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 114009477

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate?
The IUPAC name of ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate (CID 100620771) is ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate is CCOC(=O)c1ccc(NCCC2=CCCCC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate?
The InChIKey is RJAASQKJLAMUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-21-17(20)14-8-9-16(15(18)12-14)19-11-10-13-6-4-3-5-7-13/h6,8-9,12,19H,2-5,7,10-11,18H2,1H3.
What are the key properties of ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate?
ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate has a molecular weight of 288.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate is sourced from PubChem (CID 100620771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).