2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine

C17H27N3 — CID 63150172

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine
SMILESCNC(CN1CCCN2CCCC2C1)c1ccccc1
InChIInChI=1S/C17H27N3/c1-18-17(15-7-3-2-4-8-15)14-19-10-6-12-20-11-5-9-16(20)13-19/h2-4,7-8,16-18H,5-6,9-14H2,1H3
InChIKeyVRARWMDIDJTGKM-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.12
Rot. Bonds4

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine (PubChem CID 63150172) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine
PubChem CID63150172
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine
SMILESCNC(CN1CCCN2CCCC2C1)c1ccccc1
InChIInChI=1S/C17H27N3/c1-18-17(15-7-3-2-4-8-15)14-19-10-6-12-20-11-5-9-16(20)13-19/h2-4,7-8,16-18H,5-6,9-14H2,1H3
InChIKeyVRARWMDIDJTGKM-UHFFFAOYSA-N
XLogP2.12
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine
CID 63149781
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine
CID 63149736
2-(3-methoxypiperidin-1-yl)-N-methyl-1-phenylethanamine
CID 102965612
2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79917318
N,N-dimethyl-1-[2-(methylamino)-2-phenylethyl]pyrrolidin-3-amine
CID 63164036
(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
2-[(3S)-3-methoxypyrrolidin-1-yl]-N-methyl-1-phenylethanamine
CID 135374431
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine
CID 104746104
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-chlorophenyl)-N-methylpropan-1-amine
CID 79933460
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-bromophenyl)-N-methylpropan-1-amine
CID 79933548
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 79933339

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)-N-methyl-1-phenylethanamine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine (CID 63150172) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine is CNC(CN1CCCN2CCCC2C1)c1ccccc1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine?
The InChIKey is VRARWMDIDJTGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-18-17(15-7-3-2-4-8-15)14-19-10-6-12-20-11-5-9-16(20)13-19/h2-4,7-8,16-18H,5-6,9-14H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine has a molecular weight of 273.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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)-N-methyl-1-phenylethanamine is sourced from PubChem (CID 63150172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).