1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide

C14H20BrN3O — CID 115557109

IUPAC1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide
SMILESCC1CCC(C(N)=O)CN1Cc1ccc(Br)c(N)c1
InChIInChI=1S/C14H20BrN3O/c1-9-2-4-11(14(17)19)8-18(9)7-10-3-5-12(15)13(16)6-10/h3,5-6,9,11H,2,4,7-8,16H2,1H3,(H2,17,19)
InChIKeyODJHYXJNUDJNQV-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.12
Rot. Bonds3

About 1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide

1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide (PubChem CID 115557109) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide
PubChem CID115557109
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide
SMILESCC1CCC(C(N)=O)CN1Cc1ccc(Br)c(N)c1
InChIInChI=1S/C14H20BrN3O/c1-9-2-4-11(14(17)19)8-18(9)7-10-3-5-12(15)13(16)6-10/h3,5-6,9,11H,2,4,7-8,16H2,1H3,(H2,17,19)
InChIKeyODJHYXJNUDJNQV-UHFFFAOYSA-N
XLogP2.12
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide
CID 54989482
1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-6-methylpiperidine-3-carboxamide
CID 65338326
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
1-[[3-(hydrazinecarbonyl)phenyl]methyl]-6-methylpiperidine-3-carboxamide
CID 63585615
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102777799
(3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide
CID 95308262
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
1-(2-amino-5-bromophenyl)-6-methylpiperidine-3-carboxamide
CID 65343443
(3R,6S)-1-[2-(4-bromophenyl)acetyl]-6-methylpiperidine-3-carboxamide
CID 94200570
[1-[(4-bromo-3-methylphenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 66480996
(3R,6S)-1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-6-methylpiperidine-3-carboxamide
CID 95621691

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide (CID 115557109) is 1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide is CC1CCC(C(N)=O)CN1Cc1ccc(Br)c(N)c1.
What is the InChIKey of 1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is ODJHYXJNUDJNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-9-2-4-11(14(17)19)8-18(9)7-10-3-5-12(15)13(16)6-10/h3,5-6,9,11H,2,4,7-8,16H2,1H3,(H2,17,19).
What are the key properties of 1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide?
1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 326.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 115557109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).