4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine

C18H29N3O — CID 143811910

IUPAC4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine
SMILESCOC1=CC2CNC(C3(N)CCNCC3)=CC(C)C2C(C)=C1
InChIInChI=1S/C18H29N3O/c1-12-8-15(22-3)10-14-11-21-16(9-13(2)17(12)14)18(19)4-6-20-7-5-18/h8-10,13-14,17,20-21H,4-7,11,19H2,1-3H3
InChIKeyWGIAYTINLMEPSI-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.91
Rot. Bonds2

About 4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine

4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine (PubChem CID 143811910) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine
PubChem CID143811910
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine
SMILESCOC1=CC2CNC(C3(N)CCNCC3)=CC(C)C2C(C)=C1
InChIInChI=1S/C18H29N3O/c1-12-8-15(22-3)10-14-11-21-16(9-13(2)17(12)14)18(19)4-6-20-7-5-18/h8-10,13-14,17,20-21H,4-7,11,19H2,1-3H3
InChIKeyWGIAYTINLMEPSI-UHFFFAOYSA-N
XLogP1.91
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine?
The IUPAC name of 4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine (CID 143811910) is 4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine.
What is the SMILES notation for 4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine?
The canonical SMILES for 4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine is COC1=CC2CNC(C3(N)CCNCC3)=CC(C)C2C(C)=C1.
What is the InChIKey of 4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine?
The InChIKey is WGIAYTINLMEPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-12-8-15(22-3)10-14-11-21-16(9-13(2)17(12)14)18(19)4-6-20-7-5-18/h8-10,13-14,17,20-21H,4-7,11,19H2,1-3H3.
What are the key properties of 4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine?
4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine has a molecular weight of 303.45 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methoxy-5,6-dimethyl-2,5,5a,9a-tetrahydro-1H-2-benzazepin-3-yl)piperidin-4-amine is sourced from PubChem (CID 143811910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).