N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine

C14H21ClN2OS — CID 102976567

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine
SMILESCC(NCC1CN2CCCC2CO1)c1csc(Cl)c1
InChIInChI=1S/C14H21ClN2OS/c1-10(11-5-14(15)19-9-11)16-6-13-7-17-4-2-3-12(17)8-18-13/h5,9-10,12-13,16H,2-4,6-8H2,1H3
InChIKeyAVYIIKYNBMPQFE-UHFFFAOYSA-N
MW300.85 g/mol
LogP2.92
Rot. Bonds4

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine (PubChem CID 102976567) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine
PubChem CID102976567
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine
SMILESCC(NCC1CN2CCCC2CO1)c1csc(Cl)c1
InChIInChI=1S/C14H21ClN2OS/c1-10(11-5-14(15)19-9-11)16-6-13-7-17-4-2-3-12(17)8-18-13/h5,9-10,12-13,16H,2-4,6-8H2,1H3
InChIKeyAVYIIKYNBMPQFE-UHFFFAOYSA-N
XLogP2.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorothiophen-3-yl)ethanamine
CID 103781550
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine
CID 79078593
1-(5-chlorothiophen-3-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine
CID 102976400
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 79082609
2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol
CID 107711061
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dimethylheptan-4-amine
CID 79080097
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,3-difluorophenyl)ethanamine
CID 103924783
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4,6-dimethylpyrimidin-2-amine
CID 79071229
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(furan-2-yl)propan-2-amine
CID 79078659
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,1-dicyclopropylmethanamine
CID 79082418
1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine
CID 106890562
1-(5-chlorothiophen-3-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 102976529

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine (CID 102976567) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine is CC(NCC1CN2CCCC2CO1)c1csc(Cl)c1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine?
The InChIKey is AVYIIKYNBMPQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-10(11-5-14(15)19-9-11)16-6-13-7-17-4-2-3-12(17)8-18-13/h5,9-10,12-13,16H,2-4,6-8H2,1H3.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine has a molecular weight of 300.85 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine is sourced from PubChem (CID 102976567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).