(1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate

C15H21ClN2O2 — CID 89085186

IUPAC(1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate
SMILESCC(C)N1CCC(OC(=O)c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C15H21ClN2O2/c1-10(2)18-7-5-12(6-8-18)20-15(19)13-4-3-11(17)9-14(13)16/h3-4,9-10,12H,5-8,17H2,1-2H3
InChIKeyYXEUZPFWQNRIBZ-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.95
Rot. Bonds3

About (1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate

(1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate (PubChem CID 89085186) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate
PubChem CID89085186
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate
SMILESCC(C)N1CCC(OC(=O)c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C15H21ClN2O2/c1-10(2)18-7-5-12(6-8-18)20-15(19)13-4-3-11(17)9-14(13)16/h3-4,9-10,12H,5-8,17H2,1-2H3
InChIKeyYXEUZPFWQNRIBZ-UHFFFAOYSA-N
XLogP2.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate
CID 159303147
(4-amino-2-chlorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372653
(5-amino-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43584913
N-(4-amino-2-chlorophenyl)-2-(4-methoxypiperidin-1-yl)propanamide
CID 43372592
2,4-diamino-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 61105123
3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxyaniline
CID 170327200
(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate
CID 113333484
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
CID 13293303
(4-amino-2-chlorophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119821044
oxan-4-yl 2,4-diaminobenzoate
CID 61308285
cyclohexyl 5-amino-2-(dimethylamino)benzoate
CID 61308483
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate?
The IUPAC name of (1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate (CID 89085186) is (1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate.
What is the SMILES notation for (1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate?
The canonical SMILES for (1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate is CC(C)N1CCC(OC(=O)c2ccc(N)cc2Cl)CC1.
What is the InChIKey of (1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate?
The InChIKey is YXEUZPFWQNRIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10(2)18-7-5-12(6-8-18)20-15(19)13-4-3-11(17)9-14(13)16/h3-4,9-10,12H,5-8,17H2,1-2H3.
What are the key properties of (1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate?
(1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate has a molecular weight of 296.80 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate is sourced from PubChem (CID 89085186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).