(4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate

C16H24BrNO2 — CID 82824446

IUPAC(4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate
SMILESCC(C)C(CCN)CCC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C16H24BrNO2/c1-12(2)14(9-10-18)5-8-16(19)20-11-13-3-6-15(17)7-4-13/h3-4,6-7,12,14H,5,8-11,18H2,1-2H3
InChIKeyTZBDOLWPMUVJKE-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.89
Rot. Bonds8

About (4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate

(4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate (PubChem CID 82824446) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate
PubChem CID82824446
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name(4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate
SMILESCC(C)C(CCN)CCC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C16H24BrNO2/c1-12(2)14(9-10-18)5-8-16(19)20-11-13-3-6-15(17)7-4-13/h3-4,6-7,12,14H,5,8-11,18H2,1-2H3
InChIKeyTZBDOLWPMUVJKE-UHFFFAOYSA-N
XLogP3.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
CID 65126990
benzyl 4-propan-2-yloctadecanoate
CID 174779566
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
(4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 82824340
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
(4-bromophenyl)methyl 3-amino-2-hydroxypropanoate
CID 82824333
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
benzyl (4S)-4-fluoropentanoate
CID 162416936
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
(4-bromophenyl)methyl 3-(cyclopropylamino)propanoate
CID 82823491

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate?
The IUPAC name of (4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate (CID 82824446) is (4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate?
The canonical SMILES for (4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate is CC(C)C(CCN)CCC(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate?
The InChIKey is TZBDOLWPMUVJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-12(2)14(9-10-18)5-8-16(19)20-11-13-3-6-15(17)7-4-13/h3-4,6-7,12,14H,5,8-11,18H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate?
(4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate has a molecular weight of 342.28 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate is sourced from PubChem (CID 82824446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).