(1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine

C20H27NO — CID 99805530

IUPAC(1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine
SMILESCOc1c(C)cc(CN[C@@H](C)c2cc(C)cc(C)c2)cc1C
InChIInChI=1S/C20H27NO/c1-13-7-14(2)9-19(8-13)17(5)21-12-18-10-15(3)20(22-6)16(4)11-18/h7-11,17,21H,12H2,1-6H3/t17-/m0/s1
InChIKeyMIKYYORRVVVDQZ-KRWDZBQOSA-N
MW297.44 g/mol
LogP4.78
Rot. Bonds5

About (1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine

(1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine (PubChem CID 99805530) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine
PubChem CID99805530
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine
SMILESCOc1c(C)cc(CN[C@@H](C)c2cc(C)cc(C)c2)cc1C
InChIInChI=1S/C20H27NO/c1-13-7-14(2)9-19(8-13)17(5)21-12-18-10-15(3)20(22-6)16(4)11-18/h7-11,17,21H,12H2,1-6H3/t17-/m0/s1
InChIKeyMIKYYORRVVVDQZ-KRWDZBQOSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 95180732
N-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 47616721
N-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)ethanamine
CID 78950390
1-(3,5-dimethylphenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 78950438
1-(3,5-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 78950239
(1S)-1-(4-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 95901161
(1R)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81351806
(3,5-dimethylphenyl)-(4-methoxy-3,5-dimethylphenyl)methanol
CID 83068712
1-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 78950275
N-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 119126875
N-[[4-(4-methoxy-3,5-dimethylphenyl)phenyl]methyl]propan-2-amine
CID 83046374
2-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(3-methoxyphenyl)ethanol
CID 111467761

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine (CID 99805530) is (1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine is COc1c(C)cc(CN[C@@H](C)c2cc(C)cc(C)c2)cc1C.
What is the InChIKey of (1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine?
The InChIKey is MIKYYORRVVVDQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27NO/c1-13-7-14(2)9-19(8-13)17(5)21-12-18-10-15(3)20(22-6)16(4)11-18/h7-11,17,21H,12H2,1-6H3/t17-/m0/s1.
What are the key properties of (1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine?
(1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine has a molecular weight of 297.44 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dimethylphenyl)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 99805530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).