1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine

C17H27N3 — CID 63151512

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine
SMILESCC(N)(CN1CCCN2CCCC2C1)c1ccccc1
InChIInChI=1S/C17H27N3/c1-17(18,15-7-3-2-4-8-15)14-19-10-6-12-20-11-5-9-16(20)13-19/h2-4,7-8,16H,5-6,9-14,18H2,1H3
InChIKeyCBZDXZAZTWOEPV-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.03
Rot. Bonds3

About 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine (PubChem CID 63151512) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine
PubChem CID63151512
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine
SMILESCC(N)(CN1CCCN2CCCC2C1)c1ccccc1
InChIInChI=1S/C17H27N3/c1-17(18,15-7-3-2-4-8-15)14-19-10-6-12-20-11-5-9-16(20)13-19/h2-4,7-8,16H,5-6,9-14,18H2,1H3
InChIKeyCBZDXZAZTWOEPV-UHFFFAOYSA-N
XLogP2.03
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224
2-phenyl-1-(3-phenylpyrrolidin-1-yl)propan-2-amine
CID 62488099
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-phenylpropan-2-amine
CID 81199527
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine
CID 63151429
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropan-2-amine
CID 79942935
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-2-amine
CID 64682484
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol
CID 64791067
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylpropan-2-amine
CID 62487218
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
1-morpholin-4-yl-2-phenylpropan-2-amine
CID 62489522
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-2-methylpropan-2-amine
CID 63151812

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-yl)-2-phenylpropan-2-amine?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine (CID 63151512) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine.
What is the SMILES notation for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine is CC(N)(CN1CCCN2CCCC2C1)c1ccccc1.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine?
The InChIKey is CBZDXZAZTWOEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-17(18,15-7-3-2-4-8-15)14-19-10-6-12-20-11-5-9-16(20)13-19/h2-4,7-8,16H,5-6,9-14,18H2,1H3.
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-phenylpropan-2-amine has a molecular weight of 273.42 g/mol, XLogP of 2.03, 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-yl)-2-phenylpropan-2-amine is sourced from PubChem (CID 63151512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).