(9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine

C13H21N3 — CID 24959264

IUPAC(9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine
SMILESCCN(CC)C1=N[C@H]2CCNCC=C2C=C1
InChIInChI=1S/C13H21N3/c1-3-16(4-2)13-6-5-11-7-9-14-10-8-12(11)15-13/h5-7,12,14H,3-4,8-10H2,1-2H3/t12-/m0/s1
InChIKeyAMALDJASONXMJF-LBPRGKRZSA-N
MW219.33 g/mol
LogP1.58
Rot. Bonds2

About (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine

(9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine (PubChem CID 24959264) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine.

Molecular Properties

Compound Name(9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine
PubChem CID24959264
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine
SMILESCCN(CC)C1=N[C@H]2CCNCC=C2C=C1
InChIInChI=1S/C13H21N3/c1-3-16(4-2)13-6-5-11-7-9-14-10-8-12(11)15-13/h5-7,12,14H,3-4,8-10H2,1-2H3/t12-/m0/s1
InChIKeyAMALDJASONXMJF-LBPRGKRZSA-N
XLogP1.58
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide
CID 126762958
N-ethyl-N,9-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepin-6-amine
CID 69026344
4-methyl-2-propyl-3a,7a-dihydro-1H-benzimidazole
CID 89098003
7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine
CID 91251223
1-(C-but-1-enyl-N-methylcarbonimidoyl)piperidin-4-amine
CID 91487969
N-cyclohepta-2,4-dien-1-yl-N'-methylpropanimidamide
CID 123274400
N-[4-(dimethylamino)cyclohexyl]-N'-methyl-2-methylidenehex-3-enimidamide
CID 123352395
N-(4-aminocyclohexyl)-N'-methyl-2-methylidenehex-3-enimidamide
CID 123507286
N-(4-aminocyclohexyl)-N',3-dimethyl-2-methylidenepent-3-enimidamide
CID 123545213
5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine
CID 123861376
N'-butyl-6-methyl-N-propan-2-ylcyclohexa-1,3-diene-1-carboximidamide
CID 124013843
N-[4-(dimethylamino)cyclohexyl]-N'-methyl-2-methylidenepent-3-enimidamide
CID 124035932

Frequently Asked Questions

What is the IUPAC name of (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine?
The IUPAC name of (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine (CID 24959264) is (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine.
What is the SMILES notation for (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine?
The canonical SMILES for (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine is CCN(CC)C1=N[C@H]2CCNCC=C2C=C1.
What is the InChIKey of (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine?
The InChIKey is AMALDJASONXMJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3/c1-3-16(4-2)13-6-5-11-7-9-14-10-8-12(11)15-13/h5-7,12,14H,3-4,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine?
(9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine has a molecular weight of 219.33 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine is sourced from PubChem (CID 24959264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).