methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate

C15H21ClN2O3 — CID 107407278

IUPACmethyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N1CCCC(C)(O)CC1
InChIInChI=1S/C15H21ClN2O3/c1-15(20)4-3-6-18(7-5-15)13-11(14(19)21-2)8-10(17)9-12(13)16/h8-9,20H,3-7,17H2,1-2H3
InChIKeySBEFAZHGSPFUIT-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.45
Rot. Bonds2

About methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate

methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate (PubChem CID 107407278) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
PubChem CID107407278
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N1CCCC(C)(O)CC1
InChIInChI=1S/C15H21ClN2O3/c1-15(20)4-3-6-18(7-5-15)13-11(14(19)21-2)8-10(17)9-12(13)16/h8-9,20H,3-7,17H2,1-2H3
InChIKeySBEFAZHGSPFUIT-UHFFFAOYSA-N
XLogP2.45
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 107195880
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CID 107195267
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 107195539
methyl 5-amino-3-chloro-2-(2-ethylmorpholin-4-yl)benzoate
CID 107194128
5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
CID 107196307
5-amino-3-chloro-2-(4-ethyl-4-methylpiperidin-1-yl)benzamide
CID 107195785
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
CID 107195801
methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate
CID 107192236
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate (CID 107407278) is methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate is COC(=O)c1cc(N)cc(Cl)c1N1CCCC(C)(O)CC1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate?
The InChIKey is SBEFAZHGSPFUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-15(20)4-3-6-18(7-5-15)13-11(14(19)21-2)8-10(17)9-12(13)16/h8-9,20H,3-7,17H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate?
methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate has a molecular weight of 312.80 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate is sourced from PubChem (CID 107407278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).