methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate

C15H20BrNO2 — CID 54894117

IUPACmethyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate
SMILESCCC(NCC1CC1)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO2/c1-3-15(14(18)19-2,17-10-11-4-5-11)12-6-8-13(16)9-7-12/h6-9,11,17H,3-5,10H2,1-2H3
InChIKeyXTCBPZHCWOBLEU-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate

methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate (PubChem CID 54894117) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate
PubChem CID54894117
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Namemethyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate
SMILESCCC(NCC1CC1)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO2/c1-3-15(14(18)19-2,17-10-11-4-5-11)12-6-8-13(16)9-7-12/h6-9,11,17H,3-5,10H2,1-2H3
InChIKeyXTCBPZHCWOBLEU-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(cyclopropylmethylamino)-2-(4-fluorophenyl)butanoate
CID 54894019
methyl 2-(4-bromophenyl)-2-(methylamino)butanoate
CID 60787393
methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate
CID 62365459
methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate
CID 60993623
methyl 2-amino-2-(4-bromophenyl)butanoate
CID 60795428
methyl 2-(4-hydroxyphenyl)-2-(propylamino)butanoate
CID 60797022
methyl 2-(cyclopentylamino)-2-(4-methylphenyl)butanoate
CID 60999109
methyl 2-(cyclopropylmethylamino)-2-ethylbutanoate
CID 61001229
methyl 2-(4-methoxyphenyl)-2-(propylamino)butanoate
CID 54918211
2-(4-bromophenyl)-2-(cyclohexylamino)butanoic acid
CID 60998177
methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 61002805
methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate
CID 62365811

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate (CID 54894117) is methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate is CCC(NCC1CC1)(C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate?
The InChIKey is XTCBPZHCWOBLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-3-15(14(18)19-2,17-10-11-4-5-11)12-6-8-13(16)9-7-12/h6-9,11,17H,3-5,10H2,1-2H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate?
methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate has a molecular weight of 326.23 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate is sourced from PubChem (CID 54894117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).