butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate

C15H20ClNO2 — CID 123893062

IUPACbutyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(Cc2cc(N)ccc2Cl)CC1
InChIInChI=1S/C15H20ClNO2/c1-2-3-8-19-14(18)15(6-7-15)10-11-9-12(17)4-5-13(11)16/h4-5,9H,2-3,6-8,10,17H2,1H3
InChIKeyRQLWYFAGBGDZDF-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.59
Rot. Bonds6

About butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate

butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 123893062) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate
PubChem CID123893062
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Namebutyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(Cc2cc(N)ccc2Cl)CC1
InChIInChI=1S/C15H20ClNO2/c1-2-3-8-19-14(18)15(6-7-15)10-11-9-12(17)4-5-13(11)16/h4-5,9H,2-3,6-8,10,17H2,1H3
InChIKeyRQLWYFAGBGDZDF-UHFFFAOYSA-N
XLogP3.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Ethyl 7-(3-aminophenyl)heptanoate
CID 10083417
Tert-butyl 3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate
CID 86680200
tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate
CID 129411156
Methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylpropanoate
CID 53897685
Methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate
CID 54252761
Methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate
CID 57179795
Ethyl 2-[1-(3-amino-4-chlorophenyl)-3,3-difluorocyclobutyl]acetate
CID 58288386
3-(5-Amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid
CID 67924360
Tert-butyl 1-(3-amino-6-chloro-2-fluorobenzyl)cyclopropanecarboxylate
CID 67958472
1-[(3-Amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 68006872
1-[(5-Amino-2-chloro-4-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 68006933
tert-Butyl 1-(5-amino-2-chloro-4-fluorobenzyl)cyclopropanecarboxylate
CID 68006954

Frequently Asked Questions

What is the IUPAC name of butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate (CID 123893062) is butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate is CCCCOC(=O)C1(Cc2cc(N)ccc2Cl)CC1.
What is the InChIKey of butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is RQLWYFAGBGDZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-3-8-19-14(18)15(6-7-15)10-11-9-12(17)4-5-13(11)16/h4-5,9H,2-3,6-8,10,17H2,1H3.
What are the key properties of butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate?
butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 281.78 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[(5-amino-2-chlorophenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123893062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).