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

C13H25N3 — CID 115453849

IUPAC[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine
SMILESNCC1(CN2CCCN3CCCC3C2)CC1
InChIInChI=1S/C13H25N3/c14-10-13(4-5-13)11-15-6-2-8-16-7-1-3-12(16)9-15/h12H,1-11,14H2
InChIKeyWSPDBAMVDQJHEQ-UHFFFAOYSA-N
MW223.36 g/mol
LogP0.90
Rot. Bonds3

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

[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine (PubChem CID 115453849) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is [1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine.

Molecular Properties

Compound Name[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine
PubChem CID115453849
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine
SMILESNCC1(CN2CCCN3CCCC3C2)CC1
InChIInChI=1S/C13H25N3/c14-10-13(4-5-13)11-15-6-2-8-16-7-1-3-12(16)9-15/h12H,1-11,14H2
InChIKeyWSPDBAMVDQJHEQ-UHFFFAOYSA-N
XLogP0.90
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]cyclopropyl]methanamine
CID 115453856
[1-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]cyclopentyl]methanamine
CID 63168694
[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine
CID 55243601
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)oxetan-3-yl]methanamine
CID 116999400
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 65004210
1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine
CID 63151689
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)cyclohexan-1-amine
CID 79943257
2-[(1-ethylcyclopentyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 114124886
2-[(1-methylcyclobutyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 107094604
2-[(1-methylcyclopentyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939110
1-[[1-(aminomethyl)cyclobutyl]methyl]-N,N-dimethylpiperidin-3-amine
CID 115449099
[1-[(3-ethylpiperidin-1-yl)methyl]cyclohexyl]methanamine
CID 62257531

Frequently Asked Questions

What is the IUPAC name of [1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine?
The IUPAC name of [1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine (CID 115453849) is [1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine.
What is the SMILES notation for [1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine?
The canonical SMILES for [1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine is NCC1(CN2CCCN3CCCC3C2)CC1.
What is the InChIKey of [1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine?
The InChIKey is WSPDBAMVDQJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c14-10-13(4-5-13)11-15-6-2-8-16-7-1-3-12(16)9-15/h12H,1-11,14H2.
What are the key properties of [1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine?
[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine has a molecular weight of 223.36 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine is sourced from PubChem (CID 115453849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).