1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine

C15H24ClN3S — CID 63150324

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine
SMILESCC(N)C(c1ccc(Cl)s1)N1CCCN2CCCC2C1
InChIInChI=1S/C15H24ClN3S/c1-11(17)15(13-5-6-14(16)20-13)19-9-3-8-18-7-2-4-12(18)10-19/h5-6,11-12,15H,2-4,7-10,17H2,1H3
InChIKeyGNHVGRPBZYZXJC-UHFFFAOYSA-N
MW313.90 g/mol
LogP2.96
Rot. Bonds3

About 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine (PubChem CID 63150324) has the molecular formula C15H24ClN3S and a molecular weight of 313.90 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine
PubChem CID63150324
Molecular FormulaC15H24ClN3S
Molecular Weight313.90 g/mol
Exact Mass313.14
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine
SMILESCC(N)C(c1ccc(Cl)s1)N1CCCN2CCCC2C1
InChIInChI=1S/C15H24ClN3S/c1-11(17)15(13-5-6-14(16)20-13)19-9-3-8-18-7-2-4-12(18)10-19/h5-6,11-12,15H,2-4,7-10,17H2,1H3
InChIKeyGNHVGRPBZYZXJC-UHFFFAOYSA-N
XLogP2.96
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.90
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine with MolForge

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Related Compounds

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1-(5-chlorothiophen-2-yl)-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-2-amine
CID 79920196
1-(4-tert-butylpiperidin-1-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine
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CID 103531123
1-[1-(5-chlorothiophen-2-yl)ethyl]piperidin-3-amine
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2-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
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2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine (CID 63150324) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine.
What is the SMILES notation for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine is CC(N)C(c1ccc(Cl)s1)N1CCCN2CCCC2C1.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine?
The InChIKey is GNHVGRPBZYZXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3S/c1-11(17)15(13-5-6-14(16)20-13)19-9-3-8-18-7-2-4-12(18)10-19/h5-6,11-12,15H,2-4,7-10,17H2,1H3.
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine has a molecular weight of 313.90 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine is sourced from PubChem (CID 63150324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).