benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine

C19H29N3 — CID 143209396

IUPACbenzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine
SMILESCCC1C=C2CCCNC2=C(C)CC1.Nc1ccccc1N
InChIInChI=1S/C13H21N.C6H8N2/c1-3-11-7-6-10(2)13-12(9-11)5-4-8-14-13;7-5-3-1-2-4-6(5)8/h9,11,14H,3-8H2,1-2H3;1-4H,7-8H2
InChIKeyJUCDQKKZGBDYIR-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.24
Rot. Bonds1

About benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine

benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine (PubChem CID 143209396) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine.

Molecular Properties

Compound Namebenzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine
PubChem CID143209396
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Namebenzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine
SMILESCCC1C=C2CCCNC2=C(C)CC1.Nc1ccccc1N
InChIInChI=1S/C13H21N.C6H8N2/c1-3-11-7-6-10(2)13-12(9-11)5-4-8-14-13;7-5-3-1-2-4-6(5)8/h9,11,14H,3-8H2,1-2H3;1-4H,7-8H2
InChIKeyJUCDQKKZGBDYIR-UHFFFAOYSA-N
XLogP4.24
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine?
The IUPAC name of benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine (CID 143209396) is benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine.
What is the SMILES notation for benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine?
The canonical SMILES for benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine is CCC1C=C2CCCNC2=C(C)CC1.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine?
The InChIKey is JUCDQKKZGBDYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C6H8N2/c1-3-11-7-6-10(2)13-12(9-11)5-4-8-14-13;7-5-3-1-2-4-6(5)8/h9,11,14H,3-8H2,1-2H3;1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine?
benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine has a molecular weight of 299.46 g/mol, XLogP of 4.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;6-ethyl-9-methyl-2,3,4,6,7,8-hexahydro-1H-cyclohepta[b]pyridine is sourced from PubChem (CID 143209396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).