4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide

C15H21ClN2O2 — CID 123775448

IUPAC4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(OCC(=CCl)CN)cc1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17/h4-8H,9-10,17H2,1-3H3,(H,18,19)
InChIKeySDWYAWFLVOKJJW-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.68
Rot. Bonds5

About 4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide

4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide (PubChem CID 123775448) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide
PubChem CID123775448
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(OCC(=CCl)CN)cc1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17/h4-8H,9-10,17H2,1-3H3,(H,18,19)
InChIKeySDWYAWFLVOKJJW-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
[2-[[4-(tert-butylcarbamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]azanium
CID 148846324
N-tert-butyl-4-(2-fluoroethoxy)benzamide
CID 130197731
4-butoxy-N-tert-butylbenzamide
CID 60643031
4-(2-amino-2-oxoethoxy)-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115869881
N-(1-amino-2-methylpropan-2-yl)-4-(2-methoxyethoxy)benzamide
CID 119523172
4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide
CID 123727747
N-tert-butyl-5-[(2E)-2-(fluoromethylidene)butoxy]pyridine-2-carboxamide
CID 159419183
N-(1-amino-2-methylpropan-2-yl)-4-pentoxybenzamide
CID 119524229
N-tert-butyl-4-(4-hydroxy-2-methylbutan-2-yl)oxybenzamide
CID 134534514
methyl 2-[(4-ethoxybenzoyl)amino]-2-methylpropanoate
CID 31922197
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
CID 118117304

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide?
The IUPAC name of 4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide (CID 123775448) is 4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide.
What is the SMILES notation for 4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide?
The canonical SMILES for 4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccc(OCC(=CCl)CN)cc1.
What is the InChIKey of 4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide?
The InChIKey is SDWYAWFLVOKJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17/h4-8H,9-10,17H2,1-3H3,(H,18,19).
What are the key properties of 4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide?
4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide has a molecular weight of 296.80 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide is sourced from PubChem (CID 123775448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).