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

C16H25N3O — CID 81299811

IUPAC[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)c(N2CCCN3CCCC3C2)c1
InChIInChI=1S/C16H25N3O/c1-20-15-6-5-13(11-17)16(10-15)19-9-3-8-18-7-2-4-14(18)12-19/h5-6,10,14H,2-4,7-9,11-12,17H2,1H3
InChIKeyAMUQHGSVQZMQSD-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.83
Rot. Bonds3

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

[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine (PubChem CID 81299811) 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-yl)-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine
PubChem CID81299811
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)c(N2CCCN3CCCC3C2)c1
InChIInChI=1S/C16H25N3O/c1-20-15-6-5-13(11-17)16(10-15)19-9-3-8-18-7-2-4-14(18)12-19/h5-6,10,14H,2-4,7-9,11-12,17H2,1H3
InChIKeyAMUQHGSVQZMQSD-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromophenyl]methanamine
CID 63150594
2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939793
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine
CID 81299524
[4-methoxy-2-(3-phenylpyrrolidin-1-yl)phenyl]methanamine
CID 81296527
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline
CID 115414106
2-[2-(aminomethyl)-5-methoxyphenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856938
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine
CID 114889665
4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
CID 102888419
[4-methoxy-2-(2-methylmorpholin-4-yl)phenyl]methanamine
CID 81298189
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine
CID 114861027
2-(4-methoxy-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929436
[4-chloro-2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63172008

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-methoxyphenyl]methanamine?
The IUPAC name of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine (CID 81299811) is [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine.
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-methoxyphenyl]methanamine?
The canonical SMILES for [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine is COc1ccc(CN)c(N2CCCN3CCCC3C2)c1.
What is the InChIKey of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine?
The InChIKey is AMUQHGSVQZMQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-20-15-6-5-13(11-17)16(10-15)19-9-3-8-18-7-2-4-14(18)12-19/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-yl)-4-methoxyphenyl]methanamine?
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine has a molecular weight of 275.40 g/mol, XLogP of 1.83, 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-yl)-4-methoxyphenyl]methanamine is sourced from PubChem (CID 81299811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).