N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline

C28H35NO — CID 174500823

IUPACN,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline
SMILESCCCCCCCCOc1ccccc1-c1cccc(-c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C28H35NO/c1-4-5-6-7-8-11-21-30-28-16-10-9-15-27(28)25-14-12-13-24(22-25)23-17-19-26(20-18-23)29(2)3/h9-10,12-20,22H,4-8,11,21H2,1-3H3
InChIKeyAWZNFVBSHLWPIR-UHFFFAOYSA-N
MW401.59 g/mol
LogP7.83
Rot. Bonds11

About N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline

N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline (PubChem CID 174500823) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline
PubChem CID174500823
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC NameN,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline
SMILESCCCCCCCCOc1ccccc1-c1cccc(-c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C28H35NO/c1-4-5-6-7-8-11-21-30-28-16-10-9-15-27(28)25-14-12-13-24(22-25)23-17-19-26(20-18-23)29(2)3/h9-10,12-20,22H,4-8,11,21H2,1-3H3
InChIKeyAWZNFVBSHLWPIR-UHFFFAOYSA-N
XLogP7.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
1-octadecoxy-2-phenylbenzene
CID 70983974
4-[2,6-bis(2-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline
CID 15375140
1-heptoxy-2,3-diphenylbenzene
CID 91223664
2-methyl-1-octoxy-4-phenylbenzene
CID 23393452
4-hexoxy-N,N-dimethylaniline
CID 19782341
4-(2-nonoxyphenyl)benzamide
CID 67822371
N,N-dimethyl-4-(2-phenylphenoxy)butan-1-amine
CID 2182223
3-(4-dodecylphenyl)-N,N-dimethylaniline
CID 57074168
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005
3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium
CID 123967100
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline (CID 174500823) is N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline is CCCCCCCCOc1ccccc1-c1cccc(-c2ccc(N(C)C)cc2)c1.
What is the InChIKey of N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline?
The InChIKey is AWZNFVBSHLWPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO/c1-4-5-6-7-8-11-21-30-28-16-10-9-15-27(28)25-14-12-13-24(22-25)23-17-19-26(20-18-23)29(2)3/h9-10,12-20,22H,4-8,11,21H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline?
N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline has a molecular weight of 401.59 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline is sourced from PubChem (CID 174500823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).