5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride

C27H47ClN2O3 — CID 14183296

IUPAC5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride
SMILESCCCCCCCCCN(C)CCCC(C#N)(c1cc(OC)c(OC)c(OC)c1)C(C)C.Cl
InChIInChI=1S/C27H46N2O3.ClH/c1-8-9-10-11-12-13-14-17-29(4)18-15-16-27(21-28,22(2)3)23-19-24(30-5)26(32-7)25(20-23)31-6;/h19-20,22H,8-18H2,1-7H3;1H
InChIKeyZSCZXTWYUDPRPC-UHFFFAOYSA-N
MW483.14 g/mol
LogP7.01
Rot. Bonds17

About 5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride

5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride (PubChem CID 14183296) has the molecular formula C27H47ClN2O3 and a molecular weight of 483.14 g/mol. Its IUPAC name is 5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride.

Molecular Properties

Compound Name5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride
PubChem CID14183296
Molecular FormulaC27H47ClN2O3
Molecular Weight483.14 g/mol
Exact Mass482.33
IUPAC Name5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride
SMILESCCCCCCCCCN(C)CCCC(C#N)(c1cc(OC)c(OC)c(OC)c1)C(C)C.Cl
InChIInChI=1S/C27H46N2O3.ClH/c1-8-9-10-11-12-13-14-17-29(4)18-15-16-27(21-28,22(2)3)23-19-24(30-5)26(32-7)25(20-23)31-6;/h19-20,22H,8-18H2,1-7H3;1H
InChIKeyZSCZXTWYUDPRPC-UHFFFAOYSA-N
XLogP7.01
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.14
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride?
The IUPAC name of 5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride (CID 14183296) is 5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride.
What is the SMILES notation for 5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride?
The canonical SMILES for 5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride is CCCCCCCCCN(C)CCCC(C#N)(c1cc(OC)c(OC)c(OC)c1)C(C)C.Cl.
What is the InChIKey of 5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride?
The InChIKey is ZSCZXTWYUDPRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O3.ClH/c1-8-9-10-11-12-13-14-17-29(4)18-15-16-27(21-28,22(2)3)23-19-24(30-5)26(32-7)25(20-23)31-6;/h19-20,22H,8-18H2,1-7H3;1H.
What are the key properties of 5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride?
5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride has a molecular weight of 483.14 g/mol, XLogP of 7.01, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride is sourced from PubChem (CID 14183296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).