N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline

C24H35NO2 — CID 54802329

IUPACN-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
SMILESCCCCCCCOc1cccc(NCc2cccc(OCCCC)c2)c1
InChIInChI=1S/C24H35NO2/c1-3-5-7-8-9-17-27-24-15-11-13-22(19-24)25-20-21-12-10-14-23(18-21)26-16-6-4-2/h10-15,18-19,25H,3-9,16-17,20H2,1-2H3
InChIKeyGQIHZTVIHDAGCB-UHFFFAOYSA-N
MW369.55 g/mol
LogP6.83
Rot. Bonds14

About N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline

N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline (PubChem CID 54802329) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
PubChem CID54802329
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC NameN-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
SMILESCCCCCCCOc1cccc(NCc2cccc(OCCCC)c2)c1
InChIInChI=1S/C24H35NO2/c1-3-5-7-8-9-17-27-24-15-11-13-22(19-24)25-20-21-12-10-14-23(18-21)26-16-6-4-2/h10-15,18-19,25H,3-9,16-17,20H2,1-2H3
InChIKeyGQIHZTVIHDAGCB-UHFFFAOYSA-N
XLogP6.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-butoxyphenyl)methyl]-3-methoxyaniline
CID 39386916
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54798860
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
N-[(3-butoxyphenyl)methyl]-4-ethylaniline
CID 39384038
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 54802418
3-butoxy-N-octylaniline
CID 54800685
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline (CID 54802329) is N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline is CCCCCCCOc1cccc(NCc2cccc(OCCCC)c2)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline?
The InChIKey is GQIHZTVIHDAGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2/c1-3-5-7-8-9-17-27-24-15-11-13-22(19-24)25-20-21-12-10-14-23(18-21)26-16-6-4-2/h10-15,18-19,25H,3-9,16-17,20H2,1-2H3.
What are the key properties of N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline?
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline has a molecular weight of 369.55 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline is sourced from PubChem (CID 54802329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).