4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline

C19H22N2 — CID 3033733

IUPAC4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline
SMILESCN1CCC[C@@H]2[C@H](c3ccc(N)cc3)c3ccccc3[C@@H]21
InChIInChI=1S/C19H22N2/c1-21-12-4-7-17-18(13-8-10-14(20)11-9-13)15-5-2-3-6-16(15)19(17)21/h2-3,5-6,8-11,17-19H,4,7,12,20H2,1H3/t17-,18-,19+/m1/s1
InChIKeyOKNQPPQXEDUWAI-QRVBRYPASA-N
MW278.40 g/mol
LogP3.80
Rot. Bonds1

About 4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline

4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline (PubChem CID 3033733) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline
PubChem CID3033733
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline
SMILESCN1CCC[C@@H]2[C@H](c3ccc(N)cc3)c3ccccc3[C@@H]21
InChIInChI=1S/C19H22N2/c1-21-12-4-7-17-18(13-8-10-14(20)11-9-13)15-5-2-3-6-16(15)19(17)21/h2-3,5-6,8-11,17-19H,4,7,12,20H2,1H3/t17-,18-,19+/m1/s1
InChIKeyOKNQPPQXEDUWAI-QRVBRYPASA-N
XLogP3.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 3065151
CID 3065151
CID 3065150
CID 3065150
CID 55849
CID 55849
CID 55875
CID 55875
CID 3033732
CID 3033732
CID 13646526
CID 13646526
CID 70697544
CID 70697544
CID 44358388
CID 44358388
CID 38055
CID 38055
CID 44358269
CID 44358269
CID 162697
CID 162697
CID 55850
CID 55850

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline?
The IUPAC name of 4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline (CID 3033733) is 4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline.
What is the SMILES notation for 4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline?
The canonical SMILES for 4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline is CN1CCC[C@@H]2[C@H](c3ccc(N)cc3)c3ccccc3[C@@H]21.
What is the InChIKey of 4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline?
The InChIKey is OKNQPPQXEDUWAI-QRVBRYPASA-N. The full InChI is InChI=1S/C19H22N2/c1-21-12-4-7-17-18(13-8-10-14(20)11-9-13)15-5-2-3-6-16(15)19(17)21/h2-3,5-6,8-11,17-19H,4,7,12,20H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of 4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline?
4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline has a molecular weight of 278.40 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,5R,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline is sourced from PubChem (CID 3033733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).