(4-bromophenyl)methyl 3-(cyclopropylamino)propanoate

C13H16BrNO2 — CID 82823491

IUPAC(4-bromophenyl)methyl 3-(cyclopropylamino)propanoate
SMILESO=C(CCNC1CC1)OCc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c14-11-3-1-10(2-4-11)9-17-13(16)7-8-15-12-5-6-12/h1-4,12,15H,5-9H2
InChIKeyTWDTVLBNPSJRDL-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.63
Rot. Bonds6

About (4-bromophenyl)methyl 3-(cyclopropylamino)propanoate

(4-bromophenyl)methyl 3-(cyclopropylamino)propanoate (PubChem CID 82823491) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (4-bromophenyl)methyl 3-(cyclopropylamino)propanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 3-(cyclopropylamino)propanoate
PubChem CID82823491
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(4-bromophenyl)methyl 3-(cyclopropylamino)propanoate
SMILESO=C(CCNC1CC1)OCc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c14-11-3-1-10(2-4-11)9-17-13(16)7-8-15-12-5-6-12/h1-4,12,15H,5-9H2
InChIKeyTWDTVLBNPSJRDL-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate
CID 8528544
N-(4-bromophenyl)-3-(cyclopropylamino)propanamide
CID 60723258
N-[5-[(4-bromophenyl)methoxy]pentyl]cyclopropanamine
CID 82831390
2-methoxyethyl 3-(cyclopropylamino)propanoate
CID 61301679
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
3-(cyclopropylamino)-N-[4-(methoxymethyl)phenyl]propanamide
CID 114253132
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
(4-bromophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982279
(4-bromophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate
CID 1297873
hydrazinyl 3-[(4-bromophenyl)methoxy]propanoate
CID 82826216
(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1297481

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 3-(cyclopropylamino)propanoate?
The IUPAC name of (4-bromophenyl)methyl 3-(cyclopropylamino)propanoate (CID 82823491) is (4-bromophenyl)methyl 3-(cyclopropylamino)propanoate.
What is the SMILES notation for (4-bromophenyl)methyl 3-(cyclopropylamino)propanoate?
The canonical SMILES for (4-bromophenyl)methyl 3-(cyclopropylamino)propanoate is O=C(CCNC1CC1)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 3-(cyclopropylamino)propanoate?
The InChIKey is TWDTVLBNPSJRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-3-1-10(2-4-11)9-17-13(16)7-8-15-12-5-6-12/h1-4,12,15H,5-9H2.
What are the key properties of (4-bromophenyl)methyl 3-(cyclopropylamino)propanoate?
(4-bromophenyl)methyl 3-(cyclopropylamino)propanoate has a molecular weight of 298.18 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 3-(cyclopropylamino)propanoate is sourced from PubChem (CID 82823491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).