1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide

C13H18BrN3O — CID 114380375

IUPAC1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2ccc(Br)cc2N)C1
InChIInChI=1S/C13H18BrN3O/c14-11-4-3-9(12(15)6-11)7-17-5-1-2-10(8-17)13(16)18/h3-4,6,10H,1-2,5,7-8,15H2,(H2,16,18)
InChIKeyQOWOJGAJPHROPR-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.73
Rot. Bonds3

About 1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide

1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide (PubChem CID 114380375) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide
PubChem CID114380375
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2ccc(Br)cc2N)C1
InChIInChI=1S/C13H18BrN3O/c14-11-4-3-9(12(15)6-11)7-17-5-1-2-10(8-17)13(16)18/h3-4,6,10H,1-2,5,7-8,15H2,(H2,16,18)
InChIKeyQOWOJGAJPHROPR-UHFFFAOYSA-N
XLogP1.73
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.73
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

(3R)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 27267231
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237
5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline
CID 106586019
1-[(5-bromo-2-pyridinyl)methyl]piperidine-3-carboxamide
CID 115622557
1-(2-amino-5-bromophenyl)piperidine-3-carboxamide
CID 65341597
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]piperidine-3-carboxamide
CID 63288757
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
1-(2-amino-4-bromobenzoyl)piperidine-3-carboxamide
CID 79714737
2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
1-[(2-amino-4-bromophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 114380391
1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
CID 24701330
5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
CID 79713595

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide (CID 114380375) is 1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide is NC(=O)C1CCCN(Cc2ccc(Br)cc2N)C1.
What is the InChIKey of 1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is QOWOJGAJPHROPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-11-4-3-9(12(15)6-11)7-17-5-1-2-10(8-17)13(16)18/h3-4,6,10H,1-2,5,7-8,15H2,(H2,16,18).
What are the key properties of 1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide?
1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 114380375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).