2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine

C18H29N3 — CID 63149736

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine
SMILESCNC(CN1CCCN2CCCC2C1)c1cccc(C)c1
InChIInChI=1S/C18H29N3/c1-15-6-3-7-16(12-15)18(19-2)14-20-9-5-11-21-10-4-8-17(21)13-20/h3,6-7,12,17-19H,4-5,8-11,13-14H2,1-2H3
InChIKeyKFJXZNGDTYOSEJ-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.43
Rot. Bonds4

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine (PubChem CID 63149736) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine
PubChem CID63149736
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine
SMILESCNC(CN1CCCN2CCCC2C1)c1cccc(C)c1
InChIInChI=1S/C18H29N3/c1-15-6-3-7-16(12-15)18(19-2)14-20-9-5-11-21-10-4-8-17(21)13-20/h3,6-7,12,17-19H,4-5,8-11,13-14H2,1-2H3
InChIKeyKFJXZNGDTYOSEJ-UHFFFAOYSA-N
XLogP2.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine
CID 63150172
N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine
CID 20735110
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine
CID 115559669
2-(3,4-dimethylpiperazin-1-yl)-N-methyl-1-(3-methylphenyl)ethanamine
CID 55215794
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine
CID 63149781
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 79933339
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-bromophenyl)-N-methylpropan-1-amine
CID 79933548
1-(3-methylphenoxy)-3-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898554
tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane
CID 161283631
2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235633
N-methyl-1-(3-methylphenyl)-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethanamine
CID 102743532
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol
CID 63150644

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)-N-methyl-1-(3-methylphenyl)ethanamine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine (CID 63149736) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine is CNC(CN1CCCN2CCCC2C1)c1cccc(C)c1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine?
The InChIKey is KFJXZNGDTYOSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-15-6-3-7-16(12-15)18(19-2)14-20-9-5-11-21-10-4-8-17(21)13-20/h3,6-7,12,17-19H,4-5,8-11,13-14H2,1-2H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine has a molecular weight of 287.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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)-N-methyl-1-(3-methylphenyl)ethanamine is sourced from PubChem (CID 63149736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).