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

C16H31N3 — CID 79532956

IUPAC[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine
SMILESNCC1CCC(CN2CCCN3CCCC3C2)CC1
InChIInChI=1S/C16H31N3/c17-11-14-4-6-15(7-5-14)12-18-8-2-10-19-9-1-3-16(19)13-18/h14-16H,1-13,17H2
InChIKeyYLRGQLJYPVPJJF-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.92
Rot. Bonds3

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

[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine (PubChem CID 79532956) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine
PubChem CID79532956
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine
SMILESNCC1CCC(CN2CCCN3CCCC3C2)CC1
InChIInChI=1S/C16H31N3/c17-11-14-4-6-15(7-5-14)12-18-8-2-10-19-9-1-3-16(19)13-18/h14-16H,1-13,17H2
InChIKeyYLRGQLJYPVPJJF-UHFFFAOYSA-N
XLogP1.92
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939394
2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925982
2-(cyclopentylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79038048
[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclohexyl]methanamine
CID 79519722
[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methanamine
CID 42253697
2-[(4-ethylcyclohexyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79930234
4-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]cyclohexan-1-amine
CID 58153963
[4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]cyclohexyl]methanamine
CID 79935142
3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]cyclopentan-1-amine
CID 66008849
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine
CID 79914347
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine?
The IUPAC name of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine (CID 79532956) is [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine?
The canonical SMILES for [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine is NCC1CCC(CN2CCCN3CCCC3C2)CC1.
What is the InChIKey of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine?
The InChIKey is YLRGQLJYPVPJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c17-11-14-4-6-15(7-5-14)12-18-8-2-10-19-9-1-3-16(19)13-18/h14-16H,1-13,17H2.
What are the key properties of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine?
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine has a molecular weight of 265.44 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine is sourced from PubChem (CID 79532956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).