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

C17H28N4 — CID 63151739

IUPACN-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(N2CCCN3CCCC3C2)nc1
InChIInChI=1S/C17H28N4/c1-14(2)18-11-15-6-7-17(19-12-15)21-10-4-9-20-8-3-5-16(20)13-21/h6-7,12,14,16,18H,3-5,8-11,13H2,1-2H3
InChIKeyCMJICBCMXVFQGS-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.25
Rot. Bonds4

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

N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine (PubChem CID 63151739) has the molecular formula C17H28N4 and a molecular weight of 288.44 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)-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine
PubChem CID63151739
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC NameN-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(N2CCCN3CCCC3C2)nc1
InChIInChI=1S/C17H28N4/c1-14(2)18-11-15-6-7-17(19-12-15)21-10-4-9-20-8-3-5-16(20)13-21/h6-7,12,14,16,18H,3-5,8-11,13H2,1-2H3
InChIKeyCMJICBCMXVFQGS-UHFFFAOYSA-N
XLogP2.25
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.25
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)-3-pyridinyl]methyl]propan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 55055089
N-[[6-(3-ethoxypiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 62287146
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 55054509
N-[[6-(3-piperidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 63169327
1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azetidin-3-amine
CID 165486620
N-[[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 63169108
2-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]ethanamine
CID 80635052
N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]propan-2-amine
CID 62280369
N-[[6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 62282119
4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol
CID 107405429
N-[[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrazin-2-yl]methyl]propan-2-amine
CID 79945265
1-[5-[(2-methylpropylamino)methyl]-2-pyridinyl]piperidin-3-ol
CID 80630040

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)-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine (CID 63151739) is N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine.
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)-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine is CC(C)NCc1ccc(N2CCCN3CCCC3C2)nc1.
What is the InChIKey of N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is CMJICBCMXVFQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-14(2)18-11-15-6-7-17(19-12-15)21-10-4-9-20-8-3-5-16(20)13-21/h6-7,12,14,16,18H,3-5,8-11,13H2,1-2H3.
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)-3-pyridinyl]methyl]propan-2-amine?
N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 288.44 g/mol, XLogP of 2.25, 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)-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 63151739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).