(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate

C14H17Cl2NO2 — CID 82830800

IUPAC(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate
SMILESCC1CCC(OC(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C14H17Cl2NO2/c1-8-2-4-10(5-3-8)19-14(18)9-6-11(15)13(17)12(16)7-9/h6-8,10H,2-5,17H2,1H3
InChIKeyKVFUUOANZVJSAH-UHFFFAOYSA-N
MW302.20 g/mol
LogP4.31
Rot. Bonds2

About (4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate

(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate (PubChem CID 82830800) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate
PubChem CID82830800
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate
SMILESCC1CCC(OC(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C14H17Cl2NO2/c1-8-2-4-10(5-3-8)19-14(18)9-6-11(15)13(17)12(16)7-9/h6-8,10H,2-5,17H2,1H3
InChIKeyKVFUUOANZVJSAH-UHFFFAOYSA-N
XLogP4.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
(4-methylcyclohexyl) 5,6-dichloropyridine-3-carboxylate
CID 60715637
(4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate
CID 107051478
(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
CID 63446664
(4-methylcyclohexyl) 5-aminopyridine-3-carboxylate
CID 63154166
(4-methylcyclohexyl) 4-amino-3-methylbenzoate
CID 61277831
(4-methylcyclohexyl) 2-amino-6-chlorobenzoate
CID 63662016
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 60674778
(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate
CID 114341504
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969
(4-methylcyclohexyl) 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348825

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate?
The IUPAC name of (4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate (CID 82830800) is (4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate?
The canonical SMILES for (4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate is CC1CCC(OC(=O)c2cc(Cl)c(N)c(Cl)c2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate?
The InChIKey is KVFUUOANZVJSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-8-2-4-10(5-3-8)19-14(18)9-6-11(15)13(17)12(16)7-9/h6-8,10H,2-5,17H2,1H3.
What are the key properties of (4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate?
(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate has a molecular weight of 302.20 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 82830800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).