N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine

C16H25ClN4 — CID 63151278

IUPACN-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cnc(N2CCCN3CCCC3C2)c(Cl)c1
InChIInChI=1S/C16H25ClN4/c1-2-18-10-13-9-15(17)16(19-11-13)21-8-4-7-20-6-3-5-14(20)12-21/h9,11,14,18H,2-8,10,12H2,1H3
InChIKeyXTFRVLVFCOVYER-UHFFFAOYSA-N
MW308.86 g/mol
LogP2.52
Rot. Bonds4

About N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine

N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine (PubChem CID 63151278) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine
PubChem CID63151278
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC NameN-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cnc(N2CCCN3CCCC3C2)c(Cl)c1
InChIInChI=1S/C16H25ClN4/c1-2-18-10-13-9-15(17)16(19-11-13)21-8-4-7-20-6-3-5-14(20)12-21/h9,11,14,18H,2-8,10,12H2,1H3
InChIKeyXTFRVLVFCOVYER-UHFFFAOYSA-N
XLogP2.52
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine (CID 63151278) is N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine is CCNCc1cnc(N2CCCN3CCCC3C2)c(Cl)c1.
What is the InChIKey of N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine?
The InChIKey is XTFRVLVFCOVYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-2-18-10-13-9-15(17)16(19-11-13)21-8-4-7-20-6-3-5-14(20)12-21/h9,11,14,18H,2-8,10,12H2,1H3.
What are the key properties of N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine?
N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine has a molecular weight of 308.86 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 63151278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).