2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide

C15H21ClN2O3 — CID 119720766

IUPAC2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide
SMILESCCCC(C)(N)C(=O)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H21ClN2O3/c1-3-4-15(2,17)14(19)18-9-10-7-11(16)13-12(8-10)20-5-6-21-13/h7-8H,3-6,9,17H2,1-2H3,(H,18,19)
InChIKeySDWLYWOTCQHUKQ-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.24
Rot. Bonds5

About 2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide

2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide (PubChem CID 119720766) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide
PubChem CID119720766
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide
SMILESCCCC(C)(N)C(=O)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H21ClN2O3/c1-3-4-15(2,17)14(19)18-9-10-7-11(16)13-12(8-10)20-5-6-21-13/h7-8H,3-6,9,17H2,1-2H3,(H,18,19)
InChIKeySDWLYWOTCQHUKQ-UHFFFAOYSA-N
XLogP2.24
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119720739
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119720753
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
CID 110918695
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985752
2-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpentanamide;hydrochloride
CID 119731450
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 86847555
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 78867733
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide?
The IUPAC name of 2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide (CID 119720766) is 2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide.
What is the SMILES notation for 2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide?
The canonical SMILES for 2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide is CCCC(C)(N)C(=O)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide?
The InChIKey is SDWLYWOTCQHUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-4-15(2,17)14(19)18-9-10-7-11(16)13-12(8-10)20-5-6-21-13/h7-8H,3-6,9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide?
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide has a molecular weight of 312.80 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide is sourced from PubChem (CID 119720766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).