2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile

C36H54N2O2 — CID 54273352

IUPAC2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN(C)C1CCc2ccc(OC)cc2C1)c1cccc(OC)c1
InChIInChI=1S/C36H54N2O2/c1-5-6-7-8-9-10-11-12-13-14-23-36(29-37,32-17-15-18-34(28-32)39-3)24-16-25-38(2)33-21-19-30-20-22-35(40-4)27-31(30)26-33/h15,17-18,20,22,27-28,33H,5-14,16,19,21,23-26H2,1-4H3
InChIKeyRLSFQZUIADQMBQ-UHFFFAOYSA-N
MW546.84 g/mol
LogP9.05
Rot. Bonds19

About 2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile

2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile (PubChem CID 54273352) has the molecular formula C36H54N2O2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile
PubChem CID54273352
Molecular FormulaC36H54N2O2
Molecular Weight546.84 g/mol
Exact Mass546.42
IUPAC Name2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN(C)C1CCc2ccc(OC)cc2C1)c1cccc(OC)c1
InChIInChI=1S/C36H54N2O2/c1-5-6-7-8-9-10-11-12-13-14-23-36(29-37,32-17-15-18-34(28-32)39-3)24-16-25-38(2)33-21-19-30-20-22-35(40-4)27-31(30)26-33/h15,17-18,20,22,27-28,33H,5-14,16,19,21,23-26H2,1-4H3
InChIKeyRLSFQZUIADQMBQ-UHFFFAOYSA-N
XLogP9.05
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylamino)-2-ethyl-2-(3-methoxyphenyl)pentanenitrile
CID 154344406
4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid
CID 115511176
[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride
CID 164512150
(2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride
CID 91827013
N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylazetidin-3-amine
CID 115510861
2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile
CID 13316584
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile
CID 70061805
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile
CID 70061922
N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-tributylstannylbenzamide
CID 18396648
(2S)-N-ethyl-7-methoxy-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 125486652
bis[1-[3-[1-[[4-cyano-4-(3-methoxyphenyl)decyl]-methylamino]ethyl]phenoxy]-2-(2-nitrooxypropylamino)-2-oxoethyl] oxalate
CID 88675139
4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide
CID 18396647

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile (CID 54273352) is 2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile is CCCCCCCCCCCCC(C#N)(CCCN(C)C1CCc2ccc(OC)cc2C1)c1cccc(OC)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile?
The InChIKey is RLSFQZUIADQMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2/c1-5-6-7-8-9-10-11-12-13-14-23-36(29-37,32-17-15-18-34(28-32)39-3)24-16-25-38(2)33-21-19-30-20-22-35(40-4)27-31(30)26-33/h15,17-18,20,22,27-28,33H,5-14,16,19,21,23-26H2,1-4H3.
What are the key properties of 2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile?
2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile has a molecular weight of 546.84 g/mol, XLogP of 9.05, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile is sourced from PubChem (CID 54273352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).