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

C14H21ClN4 — CID 114926380

IUPAC[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine
SMILESNCc1cc(N2CCCN3CCCC3C2)ncc1Cl
InChIInChI=1S/C14H21ClN4/c15-13-9-17-14(7-11(13)8-16)19-6-2-5-18-4-1-3-12(18)10-19/h7,9,12H,1-6,8,10,16H2
InChIKeyCAVRZPCBQNTZTP-UHFFFAOYSA-N
MW280.80 g/mol
LogP1.87
Rot. Bonds2

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

[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine (PubChem CID 114926380) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine
PubChem CID114926380
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine
SMILESNCc1cc(N2CCCN3CCCC3C2)ncc1Cl
InChIInChI=1S/C14H21ClN4/c15-13-9-17-14(7-11(13)8-16)19-6-2-5-18-4-1-3-12(18)10-19/h7,9,12H,1-6,8,10,16H2
InChIKeyCAVRZPCBQNTZTP-UHFFFAOYSA-N
XLogP1.87
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-2-(3-morpholin-4-ylpyrrolidin-1-yl)-4-pyridinyl]methanamine
CID 114926413
[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)-4-pyridinyl]methanamine
CID 114927096
[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-4-pyridinyl]methanamine
CID 114926672
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrazin-2-yl]methanamine
CID 79940812
[5-chloro-2-(2-methylmorpholin-4-yl)-4-pyridinyl]methanamine
CID 114925011
1-[1-(5-chloro-2-pyridinyl)piperidin-3-yl]azepane
CID 133454485
[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]methanamine
CID 104984134
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chloropyridine-4-carboxylic acid
CID 114919798
2-(5-chloro-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79035612
(8aR)-2-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129429947
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromophenyl]methanamine
CID 63150594
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine
CID 114889665

Frequently Asked Questions

What is the IUPAC name of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine?
The IUPAC name of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine (CID 114926380) is [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine.
What is the SMILES notation for [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine?
The canonical SMILES for [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine is NCc1cc(N2CCCN3CCCC3C2)ncc1Cl.
What is the InChIKey of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine?
The InChIKey is CAVRZPCBQNTZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c15-13-9-17-14(7-11(13)8-16)19-6-2-5-18-4-1-3-12(18)10-19/h7,9,12H,1-6,8,10,16H2.
What are the key properties of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine?
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine has a molecular weight of 280.80 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-4-pyridinyl]methanamine is sourced from PubChem (CID 114926380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).