3-hexoxy-N-(3-phenylpropyl)aniline

C21H29NO — CID 54800266

IUPAC3-hexoxy-N-(3-phenylpropyl)aniline
SMILESCCCCCCOc1cccc(NCCCc2ccccc2)c1
InChIInChI=1S/C21H29NO/c1-2-3-4-8-17-23-21-15-9-14-20(18-21)22-16-10-13-19-11-6-5-7-12-19/h5-7,9,11-12,14-15,18,22H,2-4,8,10,13,16-17H2,1H3
InChIKeyINIQJQSBTZVDKQ-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.69
Rot. Bonds11

About 3-hexoxy-N-(3-phenylpropyl)aniline

3-hexoxy-N-(3-phenylpropyl)aniline (PubChem CID 54800266) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-hexoxy-N-(3-phenylpropyl)aniline.

Molecular Properties

Compound Name3-hexoxy-N-(3-phenylpropyl)aniline
PubChem CID54800266
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name3-hexoxy-N-(3-phenylpropyl)aniline
SMILESCCCCCCOc1cccc(NCCCc2ccccc2)c1
InChIInChI=1S/C21H29NO/c1-2-3-4-8-17-23-21-15-9-14-20(18-21)22-16-10-13-19-11-6-5-7-12-19/h5-7,9,11-12,14-15,18,22H,2-4,8,10,13,16-17H2,1H3
InChIKeyINIQJQSBTZVDKQ-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.69
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-hexoxyphenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 54807388
3-butoxy-N-octylaniline
CID 54800685
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056
N-(3-hexoxyphenyl)-2-[3-(3-phenylpropoxy)anilino]acetamide
CID 54827901
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
N-[2-(4-methoxyphenyl)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801882
N-heptyl-3-phenoxyaniline
CID 63455448
3-ethoxy-N-(2-phenylethyl)aniline
CID 13391245

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-N-(3-phenylpropyl)aniline?
The IUPAC name of 3-hexoxy-N-(3-phenylpropyl)aniline (CID 54800266) is 3-hexoxy-N-(3-phenylpropyl)aniline.
What is the SMILES notation for 3-hexoxy-N-(3-phenylpropyl)aniline?
The canonical SMILES for 3-hexoxy-N-(3-phenylpropyl)aniline is CCCCCCOc1cccc(NCCCc2ccccc2)c1.
What is the InChIKey of 3-hexoxy-N-(3-phenylpropyl)aniline?
The InChIKey is INIQJQSBTZVDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-2-3-4-8-17-23-21-15-9-14-20(18-21)22-16-10-13-19-11-6-5-7-12-19/h5-7,9,11-12,14-15,18,22H,2-4,8,10,13,16-17H2,1H3.
What are the key properties of 3-hexoxy-N-(3-phenylpropyl)aniline?
3-hexoxy-N-(3-phenylpropyl)aniline has a molecular weight of 311.47 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-N-(3-phenylpropyl)aniline is sourced from PubChem (CID 54800266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).