butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate

C15H20ClNO2 — CID 123302400

IUPACbutyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(Cc2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C15H20ClNO2/c1-2-3-8-19-14(18)15(6-7-15)10-11-4-5-12(16)13(17)9-11/h4-5,9H,2-3,6-8,10,17H2,1H3
InChIKeyZXVMCCUQXDBLRJ-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.59
Rot. Bonds6

About butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate

butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 123302400) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate
PubChem CID123302400
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Namebutyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(Cc2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C15H20ClNO2/c1-2-3-8-19-14(18)15(6-7-15)10-11-4-5-12(16)13(17)9-11/h4-5,9H,2-3,6-8,10,17H2,1H3
InChIKeyZXVMCCUQXDBLRJ-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

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ethyl 1-benzylcyclopropane-1-carboxylate
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butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
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octyl 1-(aminomethyl)cyclopropane-1-carboxylate
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2-(1-butoxycarbonylcyclopentyl)acetic acid
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2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline
CID 63856324
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
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2-chloro-5-(methoxymethyl)aniline
CID 43349916

Frequently Asked Questions

What is the IUPAC name of butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate (CID 123302400) is butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate is CCCCOC(=O)C1(Cc2ccc(Cl)c(N)c2)CC1.
What is the InChIKey of butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is ZXVMCCUQXDBLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-3-8-19-14(18)15(6-7-15)10-11-4-5-12(16)13(17)9-11/h4-5,9H,2-3,6-8,10,17H2,1H3.
What are the key properties of butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate?
butyl 1-[(3-amino-4-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-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123302400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).