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

C13H27N3 — CID 80544084

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine
SMILESCC(CCN)CN1CCCN2CCCC2C1
InChIInChI=1S/C13H27N3/c1-12(5-6-14)10-15-7-3-9-16-8-2-4-13(16)11-15/h12-13H,2-11,14H2,1H3
InChIKeyWSRPXEFZAALMDS-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.14
Rot. Bonds4

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

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine (PubChem CID 80544084) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine
PubChem CID80544084
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine
SMILESCC(CCN)CN1CCCN2CCCC2C1
InChIInChI=1S/C13H27N3/c1-12(5-6-14)10-15-7-3-9-16-8-2-4-13(16)11-15/h12-13H,2-11,14H2,1H3
InChIKeyWSRPXEFZAALMDS-UHFFFAOYSA-N
XLogP1.14
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627
4-(4-cyclopropylpiperazin-1-yl)-3-methylbutan-1-amine
CID 80544135
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-2-amine
CID 63150745
(2S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-amine
CID 103934754
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methoxypropan-1-amine
CID 106114808
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine
CID 104746104
6-methyl-7-(3-piperidin-1-ylpyrrolidin-1-yl)heptan-2-amine
CID 65296095
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-2-methylpropan-1-amine
CID 79943578
2-(2,3,3-trimethylbutyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 83147460
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile
CID 63150560
(2S)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-2-amine
CID 103934640
(3S)-1-(2,2-dimethoxyethyl)-3-piperidin-1-ylpiperidine
CID 99856888

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine (CID 80544084) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine is CC(CCN)CN1CCCN2CCCC2C1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine?
The InChIKey is WSRPXEFZAALMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-12(5-6-14)10-15-7-3-9-16-8-2-4-13(16)11-15/h12-13H,2-11,14H2,1H3.
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine has a molecular weight of 225.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 80544084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).