N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H18N2O — CID 81399512

IUPACN-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC[C@H](NC1=NCCCCC1)c1ccco1
InChIInChI=1S/C12H18N2O/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
InChIKeyAMFRTQMMIJMWSB-JTQLQIEISA-N
MW206.29 g/mol
LogP2.90
Rot. Bonds2

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

N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 81399512) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID81399512
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC NameN-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC[C@H](NC1=NCCCCC1)c1ccco1
InChIInChI=1S/C12H18N2O/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
InChIKeyAMFRTQMMIJMWSB-JTQLQIEISA-N
XLogP2.90
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81374246
N-[1-(furan-2-yl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 43535842
1-[[1-(furan-2-yl)ethylamino]methyl]-N,N-dimethylcyclohexan-1-amine
CID 43201850
N-[1-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylaniline
CID 54863773
N-(2-cyclohexylethyl)-1-(furan-2-yl)ethanamine
CID 60919809
1-N-[1-(furan-2-yl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726592
2,3,4-trifluoro-N-[1-(furan-2-yl)ethyl]aniline
CID 43192518
(1R)-1-(furan-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]ethanamine
CID 81392851
N-[1-(furan-2-yl)ethyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 43689581
1-(furan-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 113428922
5-N-[1-(furan-2-yl)ethyl]pyridine-2,5-diamine
CID 43535641
N-[1-(furan-2-yl)ethyl]-1-phenylethanamine
CID 43177136

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 81399512) is N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is C[C@H](NC1=NCCCCC1)c1ccco1.
What is the InChIKey of N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is AMFRTQMMIJMWSB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O/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-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 206.29 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 81399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).