2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide

C14H19NO2 — CID 135057037

IUPAC2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide
SMILESC=CC[C@H](O)c1ccccc1C(=O)NC(C)C
InChIInChI=1S/C14H19NO2/c1-4-7-13(16)11-8-5-6-9-12(11)14(17)15-10(2)3/h4-6,8-10,13,16H,1,7H2,2-3H3,(H,15,17)/t13-/m0/s1
InChIKeyBFIYZNSYVVMJPI-ZDUSSCGKSA-N
MW233.31 g/mol
LogP2.43
Rot. Bonds5

About 2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide

2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide (PubChem CID 135057037) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide
PubChem CID135057037
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide
SMILESC=CC[C@H](O)c1ccccc1C(=O)NC(C)C
InChIInChI=1S/C14H19NO2/c1-4-7-13(16)11-8-5-6-9-12(11)14(17)15-10(2)3/h4-6,8-10,13,16H,1,7H2,2-3H3,(H,15,17)/t13-/m0/s1
InChIKeyBFIYZNSYVVMJPI-ZDUSSCGKSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Hydroxymethyl)carbamoyl]benzoic acid
CID 23820659
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
N-(2-hydroxy-2-phenylethyl)benzamide
CID 458553
N-isopropylterephthalamic acid
CID 69903
benzoic acid, 2-((octadecylamino)carbonyl)-, monosodium salt
CID 23662562
PaAMOM
CID 139596581
N-benzhydryl-4-(hydroxymethyl)benzamide
CID 2451102
2-({[1-(Ethoxycarbonyl)-4-piperidinyl]amino}carbonyl)benzoic acid
CID 2812260
2-{[(2-Hydroxy-2-phenylethyl)amino]carbonyl}benzoic acid
CID 2812763
2-{[(2-Oxo-3-azepanyl)amino]carbonyl}benzoic acid
CID 2813117
D-erythro-MAPP
CID 124735
N-benzyl-2-(hydroxymethyl)benzamide
CID 826787

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide (CID 135057037) is 2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide is C=CC[C@H](O)c1ccccc1C(=O)NC(C)C.
What is the InChIKey of 2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide?
The InChIKey is BFIYZNSYVVMJPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-7-13(16)11-8-5-6-9-12(11)14(17)15-10(2)3/h4-6,8-10,13,16H,1,7H2,2-3H3,(H,15,17)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide?
2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide has a molecular weight of 233.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 135057037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).