N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline

C21H29NO — CID 54797773

IUPACN-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline
SMILESCCCCCCOc1ccccc1CNc1cccc(C)c1C
InChIInChI=1S/C21H29NO/c1-4-5-6-9-15-23-21-14-8-7-12-19(21)16-22-20-13-10-11-17(2)18(20)3/h7-8,10-14,22H,4-6,9,15-16H2,1-3H3
InChIKeyOSSKFZNNBUAEKI-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.87
Rot. Bonds9

About N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline

N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline (PubChem CID 54797773) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline
PubChem CID54797773
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline
SMILESCCCCCCOc1ccccc1CNc1cccc(C)c1C
InChIInChI=1S/C21H29NO/c1-4-5-6-9-15-23-21-14-8-7-12-19(21)16-22-20-13-10-11-17(2)18(20)3/h7-8,10-14,22H,4-6,9,15-16H2,1-3H3
InChIKeyOSSKFZNNBUAEKI-UHFFFAOYSA-N
XLogP5.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43765631
1-(2-methylphenyl)-N-[(2-pentoxyphenyl)methyl]methanamine
CID 54803563
N-[(2-heptoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847955
2-butoxy-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 54801593
N-[(2-fluorophenyl)methyl]-2-pentoxyaniline
CID 83961637
4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
1-butyl-2-nonoxybenzene
CID 118255282
1-methyl-2-pentadecoxybenzene
CID 154641785
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880
N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 39432260
4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline
CID 54796466

Frequently Asked Questions

What is the IUPAC name of N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline?
The IUPAC name of N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline (CID 54797773) is N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline is CCCCCCOc1ccccc1CNc1cccc(C)c1C.
What is the InChIKey of N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline?
The InChIKey is OSSKFZNNBUAEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-5-6-9-15-23-21-14-8-7-12-19(21)16-22-20-13-10-11-17(2)18(20)3/h7-8,10-14,22H,4-6,9,15-16H2,1-3H3.
What are the key properties of N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline?
N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline has a molecular weight of 311.47 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline is sourced from PubChem (CID 54797773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).