N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine

C21H31NO — CID 23239154

IUPACN-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine
SMILESCOc1ccccc1NC1CC2=CCCC(C)(C)C2CC1(C)C
InChIInChI=1S/C21H31NO/c1-20(2)12-8-9-15-13-19(21(3,4)14-16(15)20)22-17-10-6-7-11-18(17)23-5/h6-7,9-11,16,19,22H,8,12-14H2,1-5H3
InChIKeyMMRMZJLLFJDEQW-UHFFFAOYSA-N
MW313.48 g/mol
LogP5.66
Rot. Bonds3

About N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine

N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine (PubChem CID 23239154) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine
PubChem CID23239154
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC NameN-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine
SMILESCOc1ccccc1NC1CC2=CCCC(C)(C)C2CC1(C)C
InChIInChI=1S/C21H31NO/c1-20(2)12-8-9-15-13-19(21(3,4)14-16(15)20)22-17-10-6-7-11-18(17)23-5/h6-7,9-11,16,19,22H,8,12-14H2,1-5H3
InChIKeyMMRMZJLLFJDEQW-UHFFFAOYSA-N
XLogP5.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine?
The IUPAC name of N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine (CID 23239154) is N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine.
What is the SMILES notation for N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine?
The canonical SMILES for N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine is COc1ccccc1NC1CC2=CCCC(C)(C)C2CC1(C)C.
What is the InChIKey of N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine?
The InChIKey is MMRMZJLLFJDEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-20(2)12-8-9-15-13-19(21(3,4)14-16(15)20)22-17-10-6-7-11-18(17)23-5/h6-7,9-11,16,19,22H,8,12-14H2,1-5H3.
What are the key properties of N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine?
N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine has a molecular weight of 313.48 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3,3,5,5-tetramethyl-1,2,4,4a,6,7-hexahydronaphthalen-2-amine is sourced from PubChem (CID 23239154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).