(2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

C20H31NO3 — CID 11945324

IUPAC(2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESCOc1cc(CN[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cc(OC)c1OC
InChIInChI=1S/C20H31NO3/c1-22-18-10-14(11-19(23-2)20(18)24-3)13-21-17-9-8-15-6-4-5-7-16(15)12-17/h10-11,15-17,21H,4-9,12-13H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyXQRWVLYBJVRVPB-GVDBMIGSSA-N
MW333.47 g/mol
LogP4.16
Rot. Bonds6

About (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

(2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (PubChem CID 11945324) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.

Molecular Properties

Compound Name(2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
PubChem CID11945324
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESCOc1cc(CN[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cc(OC)c1OC
InChIInChI=1S/C20H31NO3/c1-22-18-10-14(11-19(23-2)20(18)24-3)13-21-17-9-8-15-6-4-5-7-16(15)12-17/h10-11,15-17,21H,4-9,12-13H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyXQRWVLYBJVRVPB-GVDBMIGSSA-N
XLogP4.16
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine with MolForge

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Related Compounds

4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62312789
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081610
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]cyclopentanamine
CID 119123293
3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 43792280
N-[(2-chloro-6-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 103291927
4-[(cyclohexylamino)methyl]-2,6-dimethoxyphenol
CID 28609983
3-cyclopropyl-N-[(3-methoxyphenyl)methyl]cyclohexan-1-amine
CID 64623988
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62360308
2-(cyclooctylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8559125
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 60958120

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The IUPAC name of (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (CID 11945324) is (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.
What is the SMILES notation for (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The canonical SMILES for (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is COc1cc(CN[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cc(OC)c1OC.
What is the InChIKey of (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The InChIKey is XQRWVLYBJVRVPB-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H31NO3/c1-22-18-10-14(11-19(23-2)20(18)24-3)13-21-17-9-8-15-6-4-5-7-16(15)12-17/h10-11,15-17,21H,4-9,12-13H2,1-3H3/t15-,16+,17+/m0/s1.
What are the key properties of (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
(2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine has a molecular weight of 333.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is sourced from PubChem (CID 11945324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).