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

C17H35N3 — CID 63151141

IUPAC6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine
SMILESCCCNC(C)CCCCN1CCCN2CCCC2C1
InChIInChI=1S/C17H35N3/c1-3-10-18-16(2)8-4-5-11-19-12-7-14-20-13-6-9-17(20)15-19/h16-18H,3-15H2,1-2H3
InChIKeyFOSYBTNTCRTDTJ-UHFFFAOYSA-N
MW281.49 g/mol
LogP2.71
Rot. Bonds8

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

6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine (PubChem CID 63151141) has the molecular formula C17H35N3 and a molecular weight of 281.49 g/mol. Its IUPAC name is 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine.

Molecular Properties

Compound Name6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine
PubChem CID63151141
Molecular FormulaC17H35N3
Molecular Weight281.49 g/mol
Exact Mass281.28
IUPAC Name6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine
SMILESCCCNC(C)CCCCN1CCCN2CCCC2C1
InChIInChI=1S/C17H35N3/c1-3-10-18-16(2)8-4-5-11-19-12-7-14-20-13-6-9-17(20)15-19/h16-18H,3-15H2,1-2H3
InChIKeyFOSYBTNTCRTDTJ-UHFFFAOYSA-N
XLogP2.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylhexan-2-amine
CID 63151140
N-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]pentan-2-amine
CID 63151207
N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]heptan-2-amine
CID 79945499
5-(3-morpholin-4-ylpyrrolidin-1-yl)-N-propylpentan-2-amine
CID 63169783
2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 115565138
N-propyl-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)hexan-3-amine
CID 106799813
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 63150606
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-methylbutan-1-amine
CID 79943415
5-(3-ethyl-4-methylpiperazin-1-yl)-N-propylpentan-2-amine
CID 63608601
6-(3-phenylpyrrolidin-1-yl)-N-propylhexan-2-amine
CID 62131389
2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151041
N-propyl-6-(3,3,4-trimethylpiperazin-1-yl)hexan-2-amine
CID 63611239

Frequently Asked Questions

What is the IUPAC name of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine?
The IUPAC name of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine (CID 63151141) is 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine.
What is the SMILES notation for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine?
The canonical SMILES for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine is CCCNC(C)CCCCN1CCCN2CCCC2C1.
What is the InChIKey of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine?
The InChIKey is FOSYBTNTCRTDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3/c1-3-10-18-16(2)8-4-5-11-19-12-7-14-20-13-6-9-17(20)15-19/h16-18H,3-15H2,1-2H3.
What are the key properties of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine?
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine has a molecular weight of 281.49 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine is sourced from PubChem (CID 63151141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).