1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C15H24N2O3S — CID 114335936

IUPAC1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCNC1CCCN(S(=O)(=O)CCCOC)c2ccccc21
InChIInChI=1S/C15H24N2O3S/c1-16-14-8-5-10-17(15-9-4-3-7-13(14)15)21(18,19)12-6-11-20-2/h3-4,7,9,14,16H,5-6,8,10-12H2,1-2H3
InChIKeyQKEYNNUZRDRBDZ-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.91
Rot. Bonds6

About 1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 114335936) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound Name1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID114335936
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCNC1CCCN(S(=O)(=O)CCCOC)c2ccccc21
InChIInChI=1S/C15H24N2O3S/c1-16-14-8-5-10-17(15-9-4-3-7-13(14)15)21(18,19)12-6-11-20-2/h3-4,7,9,14,16H,5-6,8,10-12H2,1-2H3
InChIKeyQKEYNNUZRDRBDZ-UHFFFAOYSA-N
XLogP1.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335957
N-methyl-1-propan-2-ylsulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335951
1-[2-(2-methoxyethoxy)ethyl]-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336239
1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335958
1-(1H-imidazol-5-ylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335947
1-ethyl-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336204
1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone
CID 107937221
N-methyl-1-propyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336172
N-methyl-2-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-N-propan-2-ylacetamide
CID 114336292
2-methyl-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]butan-2-ol
CID 114336322
5-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-ol
CID 114336250
N,N-dimethyl-2-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetamide
CID 114336281

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of 1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 114335936) is 1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for 1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for 1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine is CNC1CCCN(S(=O)(=O)CCCOC)c2ccccc21.
What is the InChIKey of 1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is QKEYNNUZRDRBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-16-14-8-5-10-17(15-9-4-3-7-13(14)15)21(18,19)12-6-11-20-2/h3-4,7,9,14,16H,5-6,8,10-12H2,1-2H3.
What are the key properties of 1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 312.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 114335936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).