3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide

C13H19BrN2O2 — CID 61140432

IUPAC3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCO)C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H19BrN2O2/c1-9(2)16(6-3-7-17)13(18)10-4-5-11(14)12(15)8-10/h4-5,8-9,17H,3,6-7,15H2,1-2H3
InChIKeyQEPUMVFMEPFFOL-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.26
Rot. Bonds5

About 3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide

3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide (PubChem CID 61140432) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
PubChem CID61140432
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCO)C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H19BrN2O2/c1-9(2)16(6-3-7-17)13(18)10-4-5-11(14)12(15)8-10/h4-5,8-9,17H,3,6-7,15H2,1-2H3
InChIKeyQEPUMVFMEPFFOL-UHFFFAOYSA-N
XLogP2.26
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.26
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

4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 54999256
N-(3-hydroxypropyl)-4-iodo-N-propan-2-ylbenzamide
CID 61040122
4-amino-3,5-difluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 63186164
N-(3-hydroxypropyl)-N-propan-2-yl-2H-benzotriazole-5-carboxamide
CID 54916380
4-amino-3-methyl-N-pentyl-N-propan-2-ylbenzamide
CID 54905965
2-bromo-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61038774
4-amino-N-(2-hydroxyethyl)-3-iodo-N-propan-2-ylbenzamide
CID 112750807
4-amino-3-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 62678688
2-(aminomethyl)-N-(3-hydroxypropyl)-N-propan-2-ylpyridine-4-carboxamide
CID 114326149
3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide
CID 61093398
4-bromo-N-(3-hydroxypropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 61039164
N-(3-hydroxypropyl)-4-(methanesulfonamido)-N-propan-2-ylbenzamide
CID 61038554

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide (CID 61140432) is 3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide is CC(C)N(CCCO)C(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The InChIKey is QEPUMVFMEPFFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9(2)16(6-3-7-17)13(18)10-4-5-11(14)12(15)8-10/h4-5,8-9,17H,3,6-7,15H2,1-2H3.
What are the key properties of 3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide has a molecular weight of 315.21 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 61140432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).