N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine

C11H22N2 — CID 121207930

IUPACN-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine
SMILESCNCC12CCCCCN1CCC2
InChIInChI=1S/C11H22N2/c1-12-10-11-6-3-2-4-8-13(11)9-5-7-11/h12H,2-10H2,1H3
InChIKeyRIJPYDKQPXQMGJ-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.61
Rot. Bonds2

About N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine

N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine (PubChem CID 121207930) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine
PubChem CID121207930
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC NameN-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine
SMILESCNCC12CCCCCN1CCC2
InChIInChI=1S/C11H22N2/c1-12-10-11-6-3-2-4-8-13(11)9-5-7-11/h12H,2-10H2,1H3
InChIKeyRIJPYDKQPXQMGJ-UHFFFAOYSA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-piperidin-1-ylcyclohexyl)methyl]thiohydroxylamine
CID 163582901
N-[(1-piperidin-1-ylcyclohexyl)methyl]ethanamine;dihydrochloride
CID 21409916
N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-yn-1-amine
CID 60692485
4-(methylamino)-N-[(1-piperidin-1-ylcyclohexyl)methyl]butanamide
CID 61249197
N-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethyl)acetamide
CID 121011981
3-methoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]butan-2-amine
CID 115706769
(1-piperidin-1-ylcycloheptyl)methanamine
CID 24703148
[1-(azepan-1-yl)cyclopentyl]methanol
CID 104549393
1-cyclopentyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]methanamine
CID 63420585
2-(methylamino)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]acetamide
CID 120704509
3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]but-2-enamide
CID 102603401
2-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide
CID 60716987

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine?
The IUPAC name of N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine (CID 121207930) is N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine.
What is the SMILES notation for N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine?
The canonical SMILES for N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine is CNCC12CCCCCN1CCC2.
What is the InChIKey of N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine?
The InChIKey is RIJPYDKQPXQMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-12-10-11-6-3-2-4-8-13(11)9-5-7-11/h12H,2-10H2,1H3.
What are the key properties of N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine?
N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine has a molecular weight of 182.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(1,2,3,5,6,7,8,9-octahydropyrrolo[1,2-a]azepin-9a-yl)methanamine is sourced from PubChem (CID 121207930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).