(4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

C17H25NO2 — CID 52912005

IUPAC(4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESCOc1cccc(N[C@H]2CCC[C@H]3CCCC[C@]32O)c1
InChIInChI=1S/C17H25NO2/c1-20-15-9-5-8-14(12-15)18-16-10-4-7-13-6-2-3-11-17(13,16)19/h5,8-9,12-13,16,18-19H,2-4,6-7,10-11H2,1H3/t13-,16+,17+/m1/s1
InChIKeyGAEJIDFEBBSZRM-COXVUDFISA-N
MW275.39 g/mol
LogP3.58
Rot. Bonds3

About (4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

(4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (PubChem CID 52912005) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
PubChem CID52912005
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESCOc1cccc(N[C@H]2CCC[C@H]3CCCC[C@]32O)c1
InChIInChI=1S/C17H25NO2/c1-20-15-9-5-8-14(12-15)18-16-10-4-7-13-6-2-3-11-17(13,16)19/h5,8-9,12-13,16,18-19H,2-4,6-7,10-11H2,1H3/t13-,16+,17+/m1/s1
InChIKeyGAEJIDFEBBSZRM-COXVUDFISA-N
XLogP3.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-dimethylcyclopentyl)-3-methoxyaniline
CID 79864652
4-[4-(methylideneamino)oxyanilino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 123409629
(4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 52911953
3-methoxy-N-[(1S,2S)-2-methylcyclopentyl]aniline
CID 96923143
trans-(1S,2S)-2-(3-methoxyanilino)cyclopentan-1-ol
CID 93345904
4-(1H-indol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 75951124
N-(4,4-difluorocyclohexyl)-3-methoxyaniline
CID 171662901
4-cyclopentyl-4-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 23071820
(4R,4aR,8aR)-4-(1H-indol-4-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 129388129
3-methoxy-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758791
3-cyclopropyl-1-(3-methoxyanilino)cyclohexane-1-carbonitrile
CID 64625229
cis-(1R,2S)-1-(3-methoxyphenyl)-2-(methylamino)cyclopentan-1-ol
CID 57265905

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The IUPAC name of (4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (CID 52912005) is (4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is COc1cccc(N[C@H]2CCC[C@H]3CCCC[C@]32O)c1.
What is the InChIKey of (4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The InChIKey is GAEJIDFEBBSZRM-COXVUDFISA-N. The full InChI is InChI=1S/C17H25NO2/c1-20-15-9-5-8-14(12-15)18-16-10-4-7-13-6-2-3-11-17(13,16)19/h5,8-9,12-13,16,18-19H,2-4,6-7,10-11H2,1H3/t13-,16+,17+/m1/s1.
What are the key properties of (4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
(4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol has a molecular weight of 275.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aR)-4-(3-methoxyanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 52912005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).