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

C14H29N3O2 — CID 66269950

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine
SMILESCOC(CC(CN)N1CCCN2CCCC2C1)OC
InChIInChI=1S/C14H29N3O2/c1-18-14(19-2)9-13(10-15)17-8-4-7-16-6-3-5-12(16)11-17/h12-14H,3-11,15H2,1-2H3
InChIKeyCASBQWBXGFHPDZ-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.49
Rot. Bonds6

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine (PubChem CID 66269950) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine
PubChem CID66269950
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine
SMILESCOC(CC(CN)N1CCCN2CCCC2C1)OC
InChIInChI=1S/C14H29N3O2/c1-18-14(19-2)9-13(10-15)17-8-4-7-16-6-3-5-12(16)11-17/h12-14H,3-11,15H2,1-2H3
InChIKeyCASBQWBXGFHPDZ-UHFFFAOYSA-N
XLogP0.49
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethoxy-2-(3-piperidin-1-ylpyrrolidin-1-yl)butan-1-amine
CID 66270520
2-(3-ethylpiperidin-1-yl)-4,4-dimethoxybutan-1-amine
CID 66270128
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methylpentan-1-amine
CID 79940778
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-amine
CID 79940321
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(2-methoxyethoxy)propan-1-amine
CID 112752604
4,4-dimethoxy-2-(3-methoxy-4-methylpiperidin-1-yl)butan-1-amine
CID 102964864
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methoxypropan-1-amine
CID 106114808
4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide
CID 66431026
(3S)-1-(2,2-dimethoxyethyl)-3-piperidin-1-ylpiperidine
CID 99856888
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methoxy-N-propan-2-ylpropan-1-amine
CID 103226460
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-methylsulfanylbutan-1-amine
CID 79932410
2-(2,6-dimethylthiomorpholin-4-yl)-4,4-dimethoxybutan-1-amine
CID 66269197

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-yl)-4,4-dimethoxybutan-1-amine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine (CID 66269950) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-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-yl)-4,4-dimethoxybutan-1-amine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine is COC(CC(CN)N1CCCN2CCCC2C1)OC.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine?
The InChIKey is CASBQWBXGFHPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-18-14(19-2)9-13(10-15)17-8-4-7-16-6-3-5-12(16)11-17/h12-14H,3-11,15H2,1-2H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine has a molecular weight of 271.40 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-yl)-4,4-dimethoxybutan-1-amine is sourced from PubChem (CID 66269950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).