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

C14H29N3 — CID 63151429

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine
SMILESCCCC(C)(N)CN1CCCN2CCCC2C1
InChIInChI=1S/C14H29N3/c1-3-7-14(2,15)12-16-8-5-10-17-9-4-6-13(17)11-16/h13H,3-12,15H2,1-2H3
InChIKeyGVOBPDUUVAIPBY-UHFFFAOYSA-N
MW239.41 g/mol
LogP1.67
Rot. Bonds4

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

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine (PubChem CID 63151429) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine
PubChem CID63151429
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine
SMILESCCCC(C)(N)CN1CCCN2CCCC2C1
InChIInChI=1S/C14H29N3/c1-3-7-14(2,15)12-16-8-5-10-17-9-4-6-13(17)11-16/h13H,3-12,15H2,1-2H3
InChIKeyGVOBPDUUVAIPBY-UHFFFAOYSA-N
XLogP1.67
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224
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
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-2-amine
CID 64682484
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropan-2-amine
CID 79942935
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
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine
CID 63151512
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)pentan-3-ol
CID 115919450
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
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid
CID 63150742
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
2-(2-ethoxy-2-methylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 114944355
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

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)-2-methylpentan-2-amine?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine (CID 63151429) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-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)-2-methylpentan-2-amine?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine is CCCC(C)(N)CN1CCCN2CCCC2C1.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine?
The InChIKey is GVOBPDUUVAIPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-3-7-14(2,15)12-16-8-5-10-17-9-4-6-13(17)11-16/h13H,3-12,15H2,1-2H3.
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine has a molecular weight of 239.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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)-2-methylpentan-2-amine is sourced from PubChem (CID 63151429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).