2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine

C38H64N2O — CID 71439166

IUPAC2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine
SMILESCCCCCCCCCc1ccc(Oc2ccc(CCCCCCCCC)cc2CCN(C)C)c(CCN(C)C)c1
InChIInChI=1S/C38H64N2O/c1-7-9-11-13-15-17-19-21-33-23-25-37(35(31-33)27-29-39(3)4)41-38-26-24-34(32-36(38)28-30-40(5)6)22-20-18-16-14-12-10-8-2/h23-26,31-32H,7-22,27-30H2,1-6H3
InChIKeyKTJMKYARSPNQKD-UHFFFAOYSA-N
MW564.94 g/mol
LogP10.27
Rot. Bonds24

About 2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine

2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine (PubChem CID 71439166) has the molecular formula C38H64N2O and a molecular weight of 564.94 g/mol. Its IUPAC name is 2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine
PubChem CID71439166
Molecular FormulaC38H64N2O
Molecular Weight564.94 g/mol
Exact Mass564.50
IUPAC Name2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine
SMILESCCCCCCCCCc1ccc(Oc2ccc(CCCCCCCCC)cc2CCN(C)C)c(CCN(C)C)c1
InChIInChI=1S/C38H64N2O/c1-7-9-11-13-15-17-19-21-33-23-25-37(35(31-33)27-29-39(3)4)41-38-26-24-34(32-36(38)28-30-40(5)6)22-20-18-16-14-12-10-8-2/h23-26,31-32H,7-22,27-30H2,1-6H3
InChIKeyKTJMKYARSPNQKD-UHFFFAOYSA-N
XLogP10.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-didecylphenoxy)boronic acid
CID 157267410
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
3-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866696
tris(2,4-dibutylphenyl) phosphite
CID 10974297
(2,4-dibutylphenyl) dihydrogen phosphite
CID 67509897
3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865649
[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane
CID 68692606
N,N-dimethyl-3-[4-(6-pentylnaphthalen-2-yl)phenyl]propan-1-amine
CID 145234947
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
1-[2-[2-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-4-tricosylphenoxy]ethoxy]-N,N-dimethylmethanamine
CID 140758867
trimethyl-[6-[5-(5-octyl-2-pyridinyl)-2-[4-(5-octyl-2-pyridinyl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane
CID 67827662
4-nonyl-2-pentylphenol
CID 86162849

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine (CID 71439166) is 2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine is CCCCCCCCCc1ccc(Oc2ccc(CCCCCCCCC)cc2CCN(C)C)c(CCN(C)C)c1.
What is the InChIKey of 2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine?
The InChIKey is KTJMKYARSPNQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2O/c1-7-9-11-13-15-17-19-21-33-23-25-37(35(31-33)27-29-39(3)4)41-38-26-24-34(32-36(38)28-30-40(5)6)22-20-18-16-14-12-10-8-2/h23-26,31-32H,7-22,27-30H2,1-6H3.
What are the key properties of 2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine?
2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine has a molecular weight of 564.94 g/mol, XLogP of 10.27, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 71439166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).