2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C11H21BrN2 — CID 63151041

IUPAC2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESBrCCCN1CCCN2CCCC2C1
InChIInChI=1S/C11H21BrN2/c12-5-2-6-13-7-3-9-14-8-1-4-11(14)10-13/h11H,1-10H2
InChIKeyKIWCKRHAXGXSDO-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.94
Rot. Bonds3

About 2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 63151041) has the molecular formula C11H21BrN2 and a molecular weight of 261.21 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID63151041
Molecular FormulaC11H21BrN2
Molecular Weight261.21 g/mol
Exact Mass260.09
IUPAC Name2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESBrCCCN1CCCN2CCCC2C1
InChIInChI=1S/C11H21BrN2/c12-5-2-6-13-7-3-9-14-8-1-4-11(14)10-13/h11H,1-10H2
InChIKeyKIWCKRHAXGXSDO-UHFFFAOYSA-N
XLogP1.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanethioamide
CID 63150660
2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 115565138
2-(2-piperidin-1-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 127337010
2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 112733964
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal
CID 63150721
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-1-ol
CID 103737930
2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79885800
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylhexan-2-amine
CID 63151140
2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114129851
2-(3-methylsulfinylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 113488312
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-2-amine
CID 64682484

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 63151041) is 2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is BrCCCN1CCCN2CCCC2C1.
What is the InChIKey of 2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is KIWCKRHAXGXSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2/c12-5-2-6-13-7-3-9-14-8-1-4-11(14)10-13/h11H,1-10H2.
What are the key properties of 2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 261.21 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 63151041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).