4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline

C19H30N2 — CID 102726897

IUPAC4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline
SMILESCC(CCN1CCC[C@H]2CCCC[C@H]21)c1ccc(N)cc1
InChIInChI=1S/C19H30N2/c1-15(16-8-10-18(20)11-9-16)12-14-21-13-4-6-17-5-2-3-7-19(17)21/h8-11,15,17,19H,2-7,12-14,20H2,1H3/t15?,17-,19-/m1/s1
InChIKeyWRAHQCOXBKKNKR-GERZZCHPSA-N
MW286.46 g/mol
LogP4.42
Rot. Bonds4

About 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline

4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline (PubChem CID 102726897) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline
PubChem CID102726897
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline
SMILESCC(CCN1CCC[C@H]2CCCC[C@H]21)c1ccc(N)cc1
InChIInChI=1S/C19H30N2/c1-15(16-8-10-18(20)11-9-16)12-14-21-13-4-6-17-5-2-3-7-19(17)21/h8-11,15,17,19H,2-7,12-14,20H2,1H3/t15?,17-,19-/m1/s1
InChIKeyWRAHQCOXBKKNKR-GERZZCHPSA-N
XLogP4.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline with MolForge

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Related Compounds

Nomifensine
CID 4528
(S)-Nomifensine
CID 55993
(+)-Nomifensine
CID 12884652
1,2,3,4-Tetrahydro-4-methylquinoline
CID 86854
3-Aminocyclorphan
CID 11392313
4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline
CID 10425024
4-[(2-Methylpiperidin-1-yl)methyl]aniline
CID 3159023
4-((4-Methylpiperazin-1-yl)methyl)aniline
CID 3153996
4-{4-[4-(4-Methyl-benzyl)-piperidin-1-yl]-but-1-ynyl}-phenylamine
CID 9797682
3-((S)-1-Propyl-piperidin-3-yl)-phenylamine
CID 10013665
4-(Piperidin-1-ylmethyl)aniline
CID 846150
4-[(4-Methylpiperidin-1-yl)methyl]aniline
CID 1084995

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline?
The IUPAC name of 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline (CID 102726897) is 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline.
What is the SMILES notation for 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline?
The canonical SMILES for 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline is CC(CCN1CCC[C@H]2CCCC[C@H]21)c1ccc(N)cc1.
What is the InChIKey of 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline?
The InChIKey is WRAHQCOXBKKNKR-GERZZCHPSA-N. The full InChI is InChI=1S/C19H30N2/c1-15(16-8-10-18(20)11-9-16)12-14-21-13-4-6-17-5-2-3-7-19(17)21/h8-11,15,17,19H,2-7,12-14,20H2,1H3/t15?,17-,19-/m1/s1.
What are the key properties of 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline?
4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline has a molecular weight of 286.46 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-yl]aniline is sourced from PubChem (CID 102726897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).