methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate

C15H23NO2 — CID 82351578

IUPACmethyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
SMILESCOC(=O)CC(N)Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-11(2)8-12-4-6-13(7-5-12)9-14(16)10-15(17)18-3/h4-7,11,14H,8-10,16H2,1-3H3
InChIKeyOKPKOYAKHOWXHF-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.32
Rot. Bonds6

About methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate

methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate (PubChem CID 82351578) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
PubChem CID82351578
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
SMILESCOC(=O)CC(N)Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-11(2)8-12-4-6-13(7-5-12)9-14(16)10-15(17)18-3/h4-7,11,14H,8-10,16H2,1-3H3
InChIKeyOKPKOYAKHOWXHF-UHFFFAOYSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
CID 68773139
methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate
CID 140702267
methyl 3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 82351473
methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate
CID 66098334
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
ethyl 3-amino-4-(4-fluorophenyl)butanoate
CID 82351777
3-amino-3-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 116848740
methyl 4-amino-5-(4-methylphenyl)pentanoate
CID 62960950
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate?
The IUPAC name of methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate (CID 82351578) is methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate.
What is the SMILES notation for methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate?
The canonical SMILES for methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate is COC(=O)CC(N)Cc1ccc(CC(C)C)cc1.
What is the InChIKey of methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate?
The InChIKey is OKPKOYAKHOWXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(2)8-12-4-6-13(7-5-12)9-14(16)10-15(17)18-3/h4-7,11,14H,8-10,16H2,1-3H3.
What are the key properties of methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate?
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate has a molecular weight of 249.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate is sourced from PubChem (CID 82351578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).