2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine

C16H33N3 — CID 63151603

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine
SMILESCCCC(C)(CNC)CN1CCCN2CCCC2C1
InChIInChI=1S/C16H33N3/c1-4-8-16(2,13-17-3)14-18-9-6-11-19-10-5-7-15(19)12-18/h15,17H,4-14H2,1-3H3
InChIKeyQAEONADEOSQMNE-UHFFFAOYSA-N
MW267.46 g/mol
LogP2.18
Rot. Bonds6

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine (PubChem CID 63151603) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine
PubChem CID63151603
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine
SMILESCCCC(C)(CNC)CN1CCCN2CCCC2C1
InChIInChI=1S/C16H33N3/c1-4-8-16(2,13-17-3)14-18-9-6-11-19-10-5-7-15(19)12-18/h15,17H,4-14H2,1-3H3
InChIKeyQAEONADEOSQMNE-UHFFFAOYSA-N
XLogP2.18
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methyl-N-propan-2-ylpentan-1-amine
CID 79945461
1-[2-methyl-2-(methylaminomethyl)pentyl]piperidin-3-ol
CID 62260870
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine
CID 63151429
2-[(3-ethoxypiperidin-1-yl)methyl]-N,2-dimethylpentan-1-amine
CID 62271911
2-(azepan-1-ylmethyl)-N,2-dimethylpentan-1-amine
CID 62262452
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-2-methylpropan-2-amine
CID 63151812
2-[(4,4-dimethylazepan-1-yl)methyl]-N,2-dimethylpentan-1-amine
CID 65281633
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol
CID 64791067
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propanoic acid
CID 63151180
2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-ethyl-2-methylpentan-1-amine
CID 62369813
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropan-2-amine
CID 79942935

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine (CID 63151603) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine is CCCC(C)(CNC)CN1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine?
The InChIKey is QAEONADEOSQMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3/c1-4-8-16(2,13-17-3)14-18-9-6-11-19-10-5-7-15(19)12-18/h15,17H,4-14H2,1-3H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine has a molecular weight of 267.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine is sourced from PubChem (CID 63151603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).