2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine

C18H21N3 — CID 59075574

IUPAC2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine
SMILESNc1ccccc1NC1[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C18H21N3/c19-16-8-4-5-9-17(16)20-18-14-11-21(12-15(14)18)10-13-6-2-1-3-7-13/h1-9,14-15,18,20H,10-12,19H2/t14-,15+,18?
InChIKeyZXBXBTLOARUJPV-MVVMVCHASA-N
MW279.39 g/mol
LogP2.81
Rot. Bonds4

About 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine

2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine (PubChem CID 59075574) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine
PubChem CID59075574
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine
SMILESNc1ccccc1NC1[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C18H21N3/c19-16-8-4-5-9-17(16)20-18-14-11-21(12-15(14)18)10-13-6-2-1-3-7-13/h1-9,14-15,18,20H,10-12,19H2/t14-,15+,18?
InChIKeyZXBXBTLOARUJPV-MVVMVCHASA-N
XLogP2.81
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine with MolForge

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Related Compounds

3-benzyl-6-(sulfamoylamino)-3-azabicyclo[3.1.0]hexane
CID 131227646
3-benzyl-N-propyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 130855630
[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 72622975
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 15223361
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798
N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 146140584
[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine?
The IUPAC name of 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine (CID 59075574) is 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine is Nc1ccccc1NC1[C@H]2CN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine?
The InChIKey is ZXBXBTLOARUJPV-MVVMVCHASA-N. The full InChI is InChI=1S/C18H21N3/c19-16-8-4-5-9-17(16)20-18-14-11-21(12-15(14)18)10-13-6-2-1-3-7-13/h1-9,14-15,18,20H,10-12,19H2/t14-,15+,18?.
What are the key properties of 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine?
2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine has a molecular weight of 279.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]benzene-1,2-diamine is sourced from PubChem (CID 59075574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).