3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline

C23H33NO — CID 54802418

IUPAC3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCCCCCCCOc1cccc(NCc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C23H33NO/c1-4-5-6-7-8-16-25-23-11-9-10-22(17-23)24-18-20-12-14-21(15-13-20)19(2)3/h9-15,17,19,24H,4-8,16,18H2,1-3H3
InChIKeyMSFQFSVINLHRPU-UHFFFAOYSA-N
MW339.52 g/mol
LogP6.77
Rot. Bonds11

About 3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline

3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline (PubChem CID 54802418) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is 3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline
PubChem CID54802418
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCCCCCCCOc1cccc(NCc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C23H33NO/c1-4-5-6-7-8-16-25-23-11-9-10-22(17-23)24-18-20-12-14-21(15-13-20)19(2)3/h9-15,17,19,24H,4-8,16,18H2,1-3H3
InChIKeyMSFQFSVINLHRPU-UHFFFAOYSA-N
XLogP6.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 56.77
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

N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
CID 43721163
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
N-(3-heptoxyphenyl)-4-propan-2-ylbenzamide
CID 17177482
N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54808048
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
3-octoxy-N-propan-2-ylaniline
CID 139718157
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline
CID 54802413
3-butoxy-N-octylaniline
CID 54800685
N-[(3-butoxyphenyl)methyl]-3-methoxyaniline
CID 39386916

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline?
The IUPAC name of 3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline (CID 54802418) is 3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline.
What is the SMILES notation for 3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline?
The canonical SMILES for 3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline is CCCCCCCOc1cccc(NCc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline?
The InChIKey is MSFQFSVINLHRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO/c1-4-5-6-7-8-16-25-23-11-9-10-22(17-23)24-18-20-12-14-21(15-13-20)19(2)3/h9-15,17,19,24H,4-8,16,18H2,1-3H3.
What are the key properties of 3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline?
3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline has a molecular weight of 339.52 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline is sourced from PubChem (CID 54802418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).