2-(heptoxymethyl)-N-(4-methylphenyl)aniline

C21H29NO — CID 18337059

IUPAC2-(heptoxymethyl)-N-(4-methylphenyl)aniline
SMILESCCCCCCCOCc1ccccc1Nc1ccc(C)cc1
InChIInChI=1S/C21H29NO/c1-3-4-5-6-9-16-23-17-19-10-7-8-11-21(19)22-20-14-12-18(2)13-15-20/h7-8,10-15,22H,3-6,9,16-17H2,1-2H3
InChIKeyRJMFYJJTWGBGRR-UHFFFAOYSA-N
MW311.47 g/mol
LogP6.23
Rot. Bonds10

About 2-(heptoxymethyl)-N-(4-methylphenyl)aniline

2-(heptoxymethyl)-N-(4-methylphenyl)aniline (PubChem CID 18337059) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-(heptoxymethyl)-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name2-(heptoxymethyl)-N-(4-methylphenyl)aniline
PubChem CID18337059
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2-(heptoxymethyl)-N-(4-methylphenyl)aniline
SMILESCCCCCCCOCc1ccccc1Nc1ccc(C)cc1
InChIInChI=1S/C21H29NO/c1-3-4-5-6-9-16-23-17-19-10-7-8-11-21(19)22-20-14-12-18(2)13-15-20/h7-8,10-15,22H,3-6,9,16-17H2,1-2H3
InChIKeyRJMFYJJTWGBGRR-UHFFFAOYSA-N
XLogP6.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 56.23
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

1-methyl-4-(octoxymethyl)benzene
CID 86156710
1-(hexoxymethyl)naphthalene
CID 18427527
4-methyl-N-(2-octoxyethyl)aniline
CID 55196858
1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine
CID 22761504
2-pentyl-N-phenylaniline
CID 20516677
N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine
CID 63490911
4-methyl-N-(2-pentoxyethyl)aniline
CID 62584140
N-[[2-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 62449906
butyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745026
2,3-dihexadecyl-N-phenylaniline
CID 139699998
N-ethyl-2-[2-(pentoxymethyl)phenyl]ethanamine
CID 113314855
2-[[cyclohexyl(methyl)amino]methyl]-N-(4-methylphenyl)aniline
CID 143075076

Frequently Asked Questions

What is the IUPAC name of 2-(heptoxymethyl)-N-(4-methylphenyl)aniline?
The IUPAC name of 2-(heptoxymethyl)-N-(4-methylphenyl)aniline (CID 18337059) is 2-(heptoxymethyl)-N-(4-methylphenyl)aniline.
What is the SMILES notation for 2-(heptoxymethyl)-N-(4-methylphenyl)aniline?
The canonical SMILES for 2-(heptoxymethyl)-N-(4-methylphenyl)aniline is CCCCCCCOCc1ccccc1Nc1ccc(C)cc1.
What is the InChIKey of 2-(heptoxymethyl)-N-(4-methylphenyl)aniline?
The InChIKey is RJMFYJJTWGBGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-3-4-5-6-9-16-23-17-19-10-7-8-11-21(19)22-20-14-12-18(2)13-15-20/h7-8,10-15,22H,3-6,9,16-17H2,1-2H3.
What are the key properties of 2-(heptoxymethyl)-N-(4-methylphenyl)aniline?
2-(heptoxymethyl)-N-(4-methylphenyl)aniline has a molecular weight of 311.47 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptoxymethyl)-N-(4-methylphenyl)aniline is sourced from PubChem (CID 18337059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).