N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C19H31N3O — CID 154786599

IUPACN-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCN1CCCC(NCC2(N(C)C)CCOCC2)c2ccccc21
InChIInChI=1S/C19H31N3O/c1-21(2)19(10-13-23-14-11-19)15-20-17-8-6-12-22(3)18-9-5-4-7-16(17)18/h4-5,7,9,17,20H,6,8,10-15H2,1-3H3
InChIKeyHRPHRMQZUFDOFE-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.66
Rot. Bonds4

About N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 154786599) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID154786599
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC NameN-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCN1CCCC(NCC2(N(C)C)CCOCC2)c2ccccc21
InChIInChI=1S/C19H31N3O/c1-21(2)19(10-13-23-14-11-19)15-20-17-8-6-12-22(3)18-9-5-4-7-16(17)18/h4-5,7,9,17,20H,6,8,10-15H2,1-3H3
InChIKeyHRPHRMQZUFDOFE-UHFFFAOYSA-N
XLogP2.66
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 154786599) is N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine is CN1CCCC(NCC2(N(C)C)CCOCC2)c2ccccc21.
What is the InChIKey of N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is HRPHRMQZUFDOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-21(2)19(10-13-23-14-11-19)15-20-17-8-6-12-22(3)18-9-5-4-7-16(17)18/h4-5,7,9,17,20H,6,8,10-15H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 317.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 154786599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).