3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine

C19H25N3 — CID 118736627

IUPAC3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
SMILESCCCNc1nc(Cc2ccccc2)cc2c1CCNCC2
InChIInChI=1S/C19H25N3/c1-2-10-21-19-18-9-12-20-11-8-16(18)14-17(22-19)13-15-6-4-3-5-7-15/h3-7,14,20H,2,8-13H2,1H3,(H,21,22)
InChIKeyYLBHWBMMSCEOQE-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.18
Rot. Bonds5

About 3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine

3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine (PubChem CID 118736627) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine.

Molecular Properties

Compound Name3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
PubChem CID118736627
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
SMILESCCCNc1nc(Cc2ccccc2)cc2c1CCNCC2
InChIInChI=1S/C19H25N3/c1-2-10-21-19-18-9-12-20-11-8-16(18)14-17(22-19)13-15-6-4-3-5-7-15/h3-7,14,20H,2,8-13H2,1H3,(H,21,22)
InChIKeyYLBHWBMMSCEOQE-UHFFFAOYSA-N
XLogP3.18
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The IUPAC name of 3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine (CID 118736627) is 3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine.
What is the SMILES notation for 3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The canonical SMILES for 3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine is CCCNc1nc(Cc2ccccc2)cc2c1CCNCC2.
What is the InChIKey of 3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The InChIKey is YLBHWBMMSCEOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3/c1-2-10-21-19-18-9-12-20-11-8-16(18)14-17(22-19)13-15-6-4-3-5-7-15/h3-7,14,20H,2,8-13H2,1H3,(H,21,22).
What are the key properties of 3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine has a molecular weight of 295.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-propyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine is sourced from PubChem (CID 118736627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).