N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide

C15H23N3OS — CID 54039887

IUPACN-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide
SMILESNC1=NC(CCNS(=O)Cc2ccccc2)CCCC1
InChIInChI=1S/C15H23N3OS/c16-15-9-5-4-8-14(18-15)10-11-17-20(19)12-13-6-2-1-3-7-13/h1-3,6-7,14,17H,4-5,8-12H2,(H2,16,18)
InChIKeyLLOPECIPNNVCEL-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.13
Rot. Bonds6

About N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide

N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide (PubChem CID 54039887) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide.

Molecular Properties

Compound NameN-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide
PubChem CID54039887
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC NameN-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide
SMILESNC1=NC(CCNS(=O)Cc2ccccc2)CCCC1
InChIInChI=1S/C15H23N3OS/c16-15-9-5-4-8-14(18-15)10-11-17-20(19)12-13-6-2-1-3-7-13/h1-3,6-7,14,17H,4-5,8-12H2,(H2,16,18)
InChIKeyLLOPECIPNNVCEL-UHFFFAOYSA-N
XLogP2.13
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 15406765
2-(3-phenylpropyl)-2,3,4,5-tetrahydropyridin-6-amine;hydrochloride
CID 131721545
2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19369348
2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19369259
2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 19369224
2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19369316
2-benzylsulfinylcyclohexan-1-amine
CID 64660290
(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid
CID 10198675
2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 45259666
2-amino-6-[(2R)-8-amino-2,3,4,5,6,7-hexahydroazocin-2-yl]hexanoic acid
CID 142831938
2-benzylsulfinyl-N-methylcyclooctan-1-amine
CID 64658739
2-phenylethylcyclooctane
CID 54073487

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide?
The IUPAC name of N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide (CID 54039887) is N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide.
What is the SMILES notation for N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide?
The canonical SMILES for N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide is NC1=NC(CCNS(=O)Cc2ccccc2)CCCC1.
What is the InChIKey of N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide?
The InChIKey is LLOPECIPNNVCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c16-15-9-5-4-8-14(18-15)10-11-17-20(19)12-13-6-2-1-3-7-13/h1-3,6-7,14,17H,4-5,8-12H2,(H2,16,18).
What are the key properties of N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide?
N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide has a molecular weight of 293.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide is sourced from PubChem (CID 54039887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).