4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate

C20H32N2O2 — CID 174781675

IUPAC4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate
SMILESCC(C)(C)OC=O.NC(CCN1CCC2CC21)Cc1ccccc1
InChIInChI=1S/C15H22N2.C5H10O2/c16-14(10-12-4-2-1-3-5-12)7-9-17-8-6-13-11-15(13)17;1-5(2,3)7-4-6/h1-5,13-15H,6-11,16H2;4H,1-3H3
InChIKeyVKHWRZYRWSPLMJ-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.00
Rot. Bonds6

About 4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate

4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate (PubChem CID 174781675) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate.

Molecular Properties

Compound Name4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate
PubChem CID174781675
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate
SMILESCC(C)(C)OC=O.NC(CCN1CCC2CC21)Cc1ccccc1
InChIInChI=1S/C15H22N2.C5H10O2/c16-14(10-12-4-2-1-3-5-12)7-9-17-8-6-13-11-15(13)17;1-5(2,3)7-4-6/h1-5,13-15H,6-11,16H2;4H,1-3H3
InChIKeyVKHWRZYRWSPLMJ-UHFFFAOYSA-N
XLogP3.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde
CID 54289810
2-(6-phenylhexyl)-2-azabicyclo[3.1.0]hexane
CID 175956808
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine
CID 43620478
tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride
CID 70092550
(2R,5R)-1,6-diphenylhexane-2,5-diamine;methane
CID 160625551
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-phenylpropan-2-amine
CID 81200083
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-3-phenylpropan-1-one
CID 117045939
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59401188
5-amino-2-hydroxy-2-methyl-6-phenylhexanoic acid
CID 21074196
[(6S)-6-amino-2-methyl-5-oxo-7-phenylheptan-2-yl] formate
CID 173322296
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
(2R)-1-(2-ethylpyrrolidin-1-yl)-3-phenylpropan-2-amine
CID 112736480

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate?
The IUPAC name of 4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate (CID 174781675) is 4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate.
What is the SMILES notation for 4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate?
The canonical SMILES for 4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate is CC(C)(C)OC=O.NC(CCN1CCC2CC21)Cc1ccccc1.
What is the InChIKey of 4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate?
The InChIKey is VKHWRZYRWSPLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2.C5H10O2/c16-14(10-12-4-2-1-3-5-12)7-9-17-8-6-13-11-15(13)17;1-5(2,3)7-4-6/h1-5,13-15H,6-11,16H2;4H,1-3H3.
What are the key properties of 4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate?
4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate has a molecular weight of 332.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate is sourced from PubChem (CID 174781675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).