N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H18N2S — CID 81408564

IUPACN-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC[C@H](NC1=NCCCCC1)c1cccs1
InChIInChI=1S/C12H18N2S/c1-10(11-6-5-9-15-11)14-12-7-3-2-4-8-13-12/h5-6,9-10H,2-4,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeySYMWUJQUCYSYTD-JTQLQIEISA-N
MW222.36 g/mol
LogP3.37
Rot. Bonds2

About N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 81408564) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID81408564
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC[C@H](NC1=NCCCCC1)c1cccs1
InChIInChI=1S/C12H18N2S/c1-10(11-6-5-9-15-11)14-12-7-3-2-4-8-13-12/h5-6,9-10H,2-4,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeySYMWUJQUCYSYTD-JTQLQIEISA-N
XLogP3.37
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine with MolForge

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Related Compounds

N-(1-thiophen-2-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19771561
N-[(1S)-1-pyridin-4-ylethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81406115
N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81374246
N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81399512
N-(1-thiophen-3-ylethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508912
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79507501
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81397062
N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophene-2-sulfonamide
CID 2322147
N-(1-thiophen-2-ylethyl)pyrimidin-2-amine
CID 43397770
5-cyclopropyl-N-(1-thiophen-2-ylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 63296799
N-(1-thiophen-2-ylethyl)cyclohexanamine
CID 25219735
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79508130

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 81408564) is N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is C[C@H](NC1=NCCCCC1)c1cccs1.
What is the InChIKey of N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is SYMWUJQUCYSYTD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2S/c1-10(11-6-5-9-15-11)14-12-7-3-2-4-8-13-12/h5-6,9-10H,2-4,7-8H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 222.36 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 81408564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).