4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

C13H17BrN2O2 — CID 107221679

IUPAC4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESNc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1Br
InChIInChI=1S/C13H17BrN2O2/c14-9-7-8(5-6-10(9)15)13(18)16-11-3-1-2-4-12(11)17/h5-7,11-12,17H,1-4,15H2,(H,16,18)/t11-,12-/m0/s1
InChIKeyBPVLQDIHAMEEAV-RYUDHWBXSA-N
MW313.19 g/mol
LogP2.06
Rot. Bonds2

About 4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (PubChem CID 107221679) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
PubChem CID107221679
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESNc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1Br
InChIInChI=1S/C13H17BrN2O2/c14-9-7-8(5-6-10(9)15)13(18)16-11-3-1-2-4-12(11)17/h5-7,11-12,17H,1-4,15H2,(H,16,18)/t11-,12-/m0/s1
InChIKeyBPVLQDIHAMEEAV-RYUDHWBXSA-N
XLogP2.06
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-hydroxy-N-(2-hydroxycycloheptyl)benzamide
CID 107075912
3-amino-4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 94413683
4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 27109566
4-bromo-N-(2-hydroxycyclohexyl)benzamide
CID 3294155
3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 40546214
3-amino-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 107211397
N-[(1R,2R)-2-hydroxycyclohexyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 104927094
2-amino-5-fluoro-N-(2-hydroxycyclohexyl)benzamide
CID 62366282
5-amino-2-bromo-N-(2-hydroxycyclohexyl)benzamide
CID 62365234
2-amino-4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 107221910
4-amino-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]benzamide
CID 30117194
5-amino-N-(2-hydroxycyclohexyl)-2,4-dimethylbenzamide
CID 102705498

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The IUPAC name of 4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (CID 107221679) is 4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.
What is the SMILES notation for 4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The canonical SMILES for 4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is Nc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1Br.
What is the InChIKey of 4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The InChIKey is BPVLQDIHAMEEAV-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-9-7-8(5-6-10(9)15)13(18)16-11-3-1-2-4-12(11)17/h5-7,11-12,17H,1-4,15H2,(H,16,18)/t11-,12-/m0/s1.
What are the key properties of 4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide has a molecular weight of 313.19 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is sourced from PubChem (CID 107221679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).