4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline

C18H17NO — CID 122591865

IUPAC4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline
SMILESNc1ccc(-c2cccc3c2C2CCC=CC2O3)cc1
InChIInChI=1S/C18H17NO/c19-13-10-8-12(9-11-13)14-5-3-7-17-18(14)15-4-1-2-6-16(15)20-17/h2-3,5-11,15-16H,1,4,19H2
InChIKeyDAIIXSWKRLDCCX-UHFFFAOYSA-N
MW263.34 g/mol
LogP4.13
Rot. Bonds1

About 4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline

4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline (PubChem CID 122591865) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline.

Molecular Properties

Compound Name4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline
PubChem CID122591865
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline
SMILESNc1ccc(-c2cccc3c2C2CCC=CC2O3)cc1
InChIInChI=1S/C18H17NO/c19-13-10-8-12(9-11-13)14-5-3-7-17-18(14)15-4-1-2-6-16(15)20-17/h2-3,5-11,15-16H,1,4,19H2
InChIKeyDAIIXSWKRLDCCX-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one
CID 101332782
4-(4-aminophenyl)-1,2-benzoxazol-3-amine
CID 24768394
1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone
CID 102056620
(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 101022900
4-[1-(4-aminophenyl)-9H-fluoren-2-yl]aniline
CID 19793996
4-(2-cyclopentylphenyl)aniline
CID 174376449
4-[3-(4-aminophenyl)-2-(4-hydroxyphenyl)phenyl]phenol
CID 139931809
4-[4-(2-phenylphenyl)phenyl]aniline
CID 167431375
ethyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 45097113
ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 15514811
9-(4-chlorophenyl)-N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4a,9b-dihydrodibenzofuran-3-amine
CID 138529892
4-cyclohex-2-en-1-ylaniline
CID 3026820

Frequently Asked Questions

What is the IUPAC name of 4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline?
The IUPAC name of 4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline (CID 122591865) is 4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline.
What is the SMILES notation for 4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline?
The canonical SMILES for 4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline is Nc1ccc(-c2cccc3c2C2CCC=CC2O3)cc1.
What is the InChIKey of 4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline?
The InChIKey is DAIIXSWKRLDCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c19-13-10-8-12(9-11-13)14-5-3-7-17-18(14)15-4-1-2-6-16(15)20-17/h2-3,5-11,15-16H,1,4,19H2.
What are the key properties of 4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline?
4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline has a molecular weight of 263.34 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5a,8,9,9a-tetrahydrodibenzofuran-1-yl)aniline is sourced from PubChem (CID 122591865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).