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

C17H33N3 — CID 63151689

IUPAC1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine
SMILESCNCC1(CN2CCCN3CCCC3C2)CCCCC1
InChIInChI=1S/C17H33N3/c1-18-14-17(8-3-2-4-9-17)15-19-10-6-12-20-11-5-7-16(20)13-19/h16,18H,2-15H2,1H3
InChIKeyFLEHFJHQMTVVMQ-UHFFFAOYSA-N
MW279.47 g/mol
LogP2.33
Rot. Bonds4

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

1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine (PubChem CID 63151689) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine
PubChem CID63151689
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine
SMILESCNCC1(CN2CCCN3CCCC3C2)CCCCC1
InChIInChI=1S/C17H33N3/c1-18-14-17(8-3-2-4-9-17)15-19-10-6-12-20-11-5-7-16(20)13-19/h16,18H,2-15H2,1H3
InChIKeyFLEHFJHQMTVVMQ-UHFFFAOYSA-N
XLogP2.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine with MolForge

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Related Compounds

3-methyl-1-[[1-(methylaminomethyl)cyclopentyl]methyl]piperidin-4-ol
CID 114682011
N-methyl-1-[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopentyl]methanamine
CID 62256723
[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine
CID 115453849
2-[(1-ethylcyclopentyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 114124886
N,N-dimethyl-1-[[1-(methylaminomethyl)cyclopentyl]methyl]pyrrolidin-3-amine
CID 55159336
1-[1-[(3,4-dimethylpyrrolidin-1-yl)methyl]cycloheptyl]-N-methylmethanamine
CID 79183848
N-methyl-1-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexyl]methanamine
CID 62973523
1-[1-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-N-methylmethanamine
CID 64582581
2-[(1-methylcyclopentyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939110
[1-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]cyclopentyl]methanamine
CID 63168694
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)cyclohexan-1-amine
CID 79943257
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine (CID 63151689) is 1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine is CNCC1(CN2CCCN3CCCC3C2)CCCCC1.
What is the InChIKey of 1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine?
The InChIKey is FLEHFJHQMTVVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-18-14-17(8-3-2-4-9-17)15-19-10-6-12-20-11-5-7-16(20)13-19/h16,18H,2-15H2,1H3.
What are the key properties of 1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine?
1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine has a molecular weight of 279.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 63151689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).