2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline

C16H25N3O — CID 115414106

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline
SMILESCOc1ccc(CN2CCCN3CCCC3C2)c(N)c1
InChIInChI=1S/C16H25N3O/c1-20-15-6-5-13(16(17)10-15)11-18-7-3-9-19-8-2-4-14(19)12-18/h5-6,10,14H,2-4,7-9,11-12,17H2,1H3
InChIKeyVROFIEAUSWUNHY-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.95
Rot. Bonds3

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline (PubChem CID 115414106) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline
PubChem CID115414106
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline
SMILESCOc1ccc(CN2CCCN3CCCC3C2)c(N)c1
InChIInChI=1S/C16H25N3O/c1-20-15-6-5-13(16(17)10-15)11-18-7-3-9-19-8-2-4-14(19)12-18/h5-6,10,14H,2-4,7-9,11-12,17H2,1H3
InChIKeyVROFIEAUSWUNHY-UHFFFAOYSA-N
XLogP1.95
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyaniline
CID 115414065
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine
CID 81299811
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-methoxyaniline
CID 79940675
1-[(2-amino-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 115413812
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline
CID 79931916
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone
CID 63151115
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline
CID 115414082
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
4-methoxy-2-[(3-propoxypiperidin-1-yl)methyl]aniline
CID 115413955

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-ylmethyl)-5-methoxyaniline?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline (CID 115414106) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline is COc1ccc(CN2CCCN3CCCC3C2)c(N)c1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline?
The InChIKey is VROFIEAUSWUNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-20-15-6-5-13(16(17)10-15)11-18-7-3-9-19-8-2-4-14(19)12-18/h5-6,10,14H,2-4,7-9,11-12,17H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline has a molecular weight of 275.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-ylmethyl)-5-methoxyaniline is sourced from PubChem (CID 115414106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).