1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone

C14H19N3O — CID 167308820

IUPAC1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone
SMILESCC(=O)N1Cc2cc(N)cc3c2C(CN(C)C3)C1
InChIInChI=1S/C14H19N3O/c1-9(18)17-7-11-4-13(15)3-10-5-16(2)6-12(8-17)14(10)11/h3-4,12H,5-8,15H2,1-2H3
InChIKeyDHQSBVFCLDELMS-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.16
Rot. Bonds

About 1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone

1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone (PubChem CID 167308820) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone.

Molecular Properties

Compound Name1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone
PubChem CID167308820
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone
SMILESCC(=O)N1Cc2cc(N)cc3c2C(CN(C)C3)C1
InChIInChI=1S/C14H19N3O/c1-9(18)17-7-11-4-13(15)3-10-5-16(2)6-12(8-17)14(10)11/h3-4,12H,5-8,15H2,1-2H3
InChIKeyDHQSBVFCLDELMS-UHFFFAOYSA-N
XLogP1.16
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine
CID 167309314
(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309329
(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309276
2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine
CID 167309208
1-(8-amino-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70564314
1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone
CID 170578343
9,9-difluoro-2-methyl-3,7,8,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309269
1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96749190
1-(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 69424274
10-tert-butyl-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene
CID 171606142
11-methylspiro[11-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene-13,1'-cyclopropane]-7-amine
CID 167309089
2-methyl-1,3-dihydroisoindole-5-carboxamide
CID 84613951

Frequently Asked Questions

What is the IUPAC name of 1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone?
The IUPAC name of 1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone (CID 167308820) is 1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone.
What is the SMILES notation for 1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone?
The canonical SMILES for 1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone is CC(=O)N1Cc2cc(N)cc3c2C(CN(C)C3)C1.
What is the InChIKey of 1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone?
The InChIKey is DHQSBVFCLDELMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9(18)17-7-11-4-13(15)3-10-5-16(2)6-12(8-17)14(10)11/h3-4,12H,5-8,15H2,1-2H3.
What are the key properties of 1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone?
1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone has a molecular weight of 245.33 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone is sourced from PubChem (CID 167308820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).