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

C15H29N3O — CID 55243601

IUPAC[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine
SMILESNCC1(CN2CCCN3CCCC3C2)CCCOC1
InChIInChI=1S/C15H29N3O/c16-11-15(5-2-9-19-13-15)12-17-6-3-8-18-7-1-4-14(18)10-17/h14H,1-13,16H2
InChIKeyUFPQFAHEEXVMLY-UHFFFAOYSA-N
MW267.42 g/mol
LogP0.91
Rot. Bonds3

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

[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine (PubChem CID 55243601) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine
PubChem CID55243601
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine
SMILESNCC1(CN2CCCN3CCCC3C2)CCCOC1
InChIInChI=1S/C15H29N3O/c16-11-15(5-2-9-19-13-15)12-17-6-3-8-18-7-1-4-14(18)10-17/h14H,1-13,16H2
InChIKeyUFPQFAHEEXVMLY-UHFFFAOYSA-N
XLogP0.91
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)oxetan-3-yl]methanamine
CID 116999400
[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine
CID 115453849
N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)oxan-3-yl]methyl]propan-2-amine
CID 79934366
[3-[[3-(methoxymethyl)piperidin-1-yl]methyl]oxan-3-yl]methanamine
CID 106588963
[3-[(3,4-dimethylpiperazin-1-yl)methyl]oxan-3-yl]methanamine
CID 63740705
[1-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]cyclopentyl]methanamine
CID 63168694
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 65004210
[3-[(4-methoxypiperidin-1-yl)methyl]oxan-3-yl]methanamine
CID 63741360
[1-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]cyclopropyl]methanamine
CID 115453856
1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine
CID 63151689
[3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxan-3-yl]methanamine
CID 63741416
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine
CID 55166748

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-ylmethyl)oxan-3-yl]methanamine?
The IUPAC name of [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine (CID 55243601) is [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine.
What is the SMILES notation for [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine?
The canonical SMILES for [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine is NCC1(CN2CCCN3CCCC3C2)CCCOC1.
What is the InChIKey of [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine?
The InChIKey is UFPQFAHEEXVMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c16-11-15(5-2-9-19-13-15)12-17-6-3-8-18-7-1-4-14(18)10-17/h14H,1-13,16H2.
What are the key properties of [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine?
[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine has a molecular weight of 267.42 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-ylmethyl)oxan-3-yl]methanamine is sourced from PubChem (CID 55243601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).