4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline

C12H16N2 — CID 83817821

IUPAC4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline
SMILESNc1ccc(CN2CC3CC3C2)cc1
InChIInChI=1S/C12H16N2/c13-12-3-1-9(2-4-12)6-14-7-10-5-11(10)8-14/h1-4,10-11H,5-8,13H2
InChIKeyAXRVBOHFVNNRCX-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.72
Rot. Bonds2

About 4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline

4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline (PubChem CID 83817821) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline
PubChem CID83817821
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline
SMILESNc1ccc(CN2CC3CC3C2)cc1
InChIInChI=1S/C12H16N2/c13-12-3-1-9(2-4-12)6-14-7-10-5-11(10)8-14/h1-4,10-11H,5-8,13H2
InChIKeyAXRVBOHFVNNRCX-UHFFFAOYSA-N
XLogP1.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 91139311
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 155353464
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
4-[(4-fluoropiperidin-1-yl)methyl]aniline
CID 68980822
1-[(4-aminophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 126490088
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline
CID 113335546
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline?
The IUPAC name of 4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline (CID 83817821) is 4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline.
What is the SMILES notation for 4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline?
The canonical SMILES for 4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline is Nc1ccc(CN2CC3CC3C2)cc1.
What is the InChIKey of 4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline?
The InChIKey is AXRVBOHFVNNRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c13-12-3-1-9(2-4-12)6-14-7-10-5-11(10)8-14/h1-4,10-11H,5-8,13H2.
What are the key properties of 4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline?
4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline has a molecular weight of 188.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline is sourced from PubChem (CID 83817821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).