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

C17H26BrN3 — CID 63151606

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine
SMILESNC(CCN1CCCN2CCCC2C1)c1ccccc1Br
InChIInChI=1S/C17H26BrN3/c18-16-7-2-1-6-15(16)17(19)8-12-20-9-4-11-21-10-3-5-14(21)13-20/h1-2,6-7,14,17H,3-5,8-13,19H2
InChIKeyBOLBJSMMOHEQNE-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.01
Rot. Bonds4

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine (PubChem CID 63151606) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine
PubChem CID63151606
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine
SMILESNC(CCN1CCCN2CCCC2C1)c1ccccc1Br
InChIInChI=1S/C17H26BrN3/c18-16-7-2-1-6-15(16)17(19)8-12-20-9-4-11-21-10-3-5-14(21)13-20/h1-2,6-7,14,17H,3-5,8-13,19H2
InChIKeyBOLBJSMMOHEQNE-UHFFFAOYSA-N
XLogP3.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine with MolForge

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Related Compounds

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine
CID 79917237
3-(azocan-1-yl)-1-(2-bromophenyl)propan-1-amine
CID 55098260
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine
CID 63151563
1-[1-[3-amino-3-(2-bromophenyl)propyl]piperidin-4-yl]ethanol
CID 106837828
1-(2-bromophenyl)-3-morpholin-4-ylpropan-1-amine
CID 55098547
1-(2-bromophenyl)-3-(4-ethoxypiperidin-1-yl)propan-1-amine
CID 62630612
1-(2-bromophenyl)-3-(4-tert-butylpiperazin-1-yl)propan-1-amine
CID 62625582
3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2-bromophenyl)propan-1-amine
CID 62629948
2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79917318
1-(2-bromophenyl)-3-(2,2-dimethylmorpholin-4-yl)propan-1-amine
CID 55098553
1-(2-bromophenyl)-N'-methyl-N'-(1-methylpiperidin-3-yl)propane-1,3-diamine
CID 62624360
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine (CID 63151606) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine is NC(CCN1CCCN2CCCC2C1)c1ccccc1Br.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine?
The InChIKey is BOLBJSMMOHEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c18-16-7-2-1-6-15(16)17(19)8-12-20-9-4-11-21-10-3-5-14(21)13-20/h1-2,6-7,14,17H,3-5,8-13,19H2.
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine has a molecular weight of 352.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine is sourced from PubChem (CID 63151606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).