1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C16H24N2O2S — CID 114335958

IUPAC1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCCNC1CCCN(S(=O)(=O)CC2CC2)c2ccccc21
InChIInChI=1S/C16H24N2O2S/c1-2-17-15-7-5-11-18(16-8-4-3-6-14(15)16)21(19,20)12-13-9-10-13/h3-4,6,8,13,15,17H,2,5,7,9-12H2,1H3
InChIKeyKIAFIQUJXDNMFI-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.68
Rot. Bonds5

About 1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 114335958) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound Name1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID114335958
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCCNC1CCCN(S(=O)(=O)CC2CC2)c2ccccc21
InChIInChI=1S/C16H24N2O2S/c1-2-17-15-7-5-11-18(16-8-4-3-6-14(15)16)21(19,20)12-13-9-10-13/h3-4,6,8,13,15,17H,2,5,7,9-12H2,1H3
InChIKeyKIAFIQUJXDNMFI-UHFFFAOYSA-N
XLogP2.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropylmethylsulfonyl)-N-propyl-3,4-dihydro-2H-quinolin-4-amine
CID 64990279
N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335957
N-ethyl-1-(4-ethylcyclohexyl)-3,4-dihydro-2H-quinolin-4-amine
CID 64749629
1-(cyclopentylmethyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336346
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 114335777
1-(3-methoxypropylsulfonyl)-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335936
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2,2-dimethylbutan-1-one
CID 114335814
N-cyclobutyl-5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 114335871
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336368
N-methyl-1-propan-2-ylsulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335951
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one
CID 114873303
4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-methylbutan-2-ol
CID 114336423

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of 1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 114335958) is 1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for 1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for 1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine is CCNC1CCCN(S(=O)(=O)CC2CC2)c2ccccc21.
What is the InChIKey of 1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is KIAFIQUJXDNMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-17-15-7-5-11-18(16-8-4-3-6-14(15)16)21(19,20)12-13-9-10-13/h3-4,6,8,13,15,17H,2,5,7,9-12H2,1H3.
What are the key properties of 1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 308.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 114335958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).