5-[3-(4-butylanilino)propyl]-2-methoxyaniline

C20H28N2O — CID 94760436

IUPAC5-[3-(4-butylanilino)propyl]-2-methoxyaniline
SMILESCCCCc1ccc(NCCCc2ccc(OC)c(N)c2)cc1
InChIInChI=1S/C20H28N2O/c1-3-4-6-16-8-11-18(12-9-16)22-14-5-7-17-10-13-20(23-2)19(21)15-17/h8-13,15,22H,3-7,14,21H2,1-2H3
InChIKeyUGUVJFPNKSGNNR-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.66
Rot. Bonds9

About 5-[3-(4-butylanilino)propyl]-2-methoxyaniline

5-[3-(4-butylanilino)propyl]-2-methoxyaniline (PubChem CID 94760436) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 5-[3-(4-butylanilino)propyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[3-(4-butylanilino)propyl]-2-methoxyaniline
PubChem CID94760436
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name5-[3-(4-butylanilino)propyl]-2-methoxyaniline
SMILESCCCCc1ccc(NCCCc2ccc(OC)c(N)c2)cc1
InChIInChI=1S/C20H28N2O/c1-3-4-6-16-8-11-18(12-9-16)22-14-5-7-17-10-13-20(23-2)19(21)15-17/h8-13,15,22H,3-7,14,21H2,1-2H3
InChIKeyUGUVJFPNKSGNNR-UHFFFAOYSA-N
XLogP4.66
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-amino-4-methoxyphenyl)propylamino]phenol
CID 82153989
5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline
CID 82153944
5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline
CID 82153892
2-methoxy-5-[3-[2-(4-methoxyphenyl)ethylamino]propyl]aniline
CID 94759885
2-methoxy-5-[3-(3-methoxypropylamino)propyl]aniline
CID 82153268
5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline
CID 94760419
4-butyl-N-(3-methoxy-3-methylbutyl)aniline
CID 103033140
5-[3-(3-fluoroanilino)propyl]-2-propoxyaniline
CID 82153898
5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline
CID 94760428
5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline
CID 94760435
4-[2-[2-(3-amino-4-methoxyphenyl)ethylamino]ethyl]phenol
CID 82257346
3-[3-(3-amino-4-ethoxyphenyl)propylamino]phenol
CID 82153937

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-butylanilino)propyl]-2-methoxyaniline?
The IUPAC name of 5-[3-(4-butylanilino)propyl]-2-methoxyaniline (CID 94760436) is 5-[3-(4-butylanilino)propyl]-2-methoxyaniline.
What is the SMILES notation for 5-[3-(4-butylanilino)propyl]-2-methoxyaniline?
The canonical SMILES for 5-[3-(4-butylanilino)propyl]-2-methoxyaniline is CCCCc1ccc(NCCCc2ccc(OC)c(N)c2)cc1.
What is the InChIKey of 5-[3-(4-butylanilino)propyl]-2-methoxyaniline?
The InChIKey is UGUVJFPNKSGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-3-4-6-16-8-11-18(12-9-16)22-14-5-7-17-10-13-20(23-2)19(21)15-17/h8-13,15,22H,3-7,14,21H2,1-2H3.
What are the key properties of 5-[3-(4-butylanilino)propyl]-2-methoxyaniline?
5-[3-(4-butylanilino)propyl]-2-methoxyaniline has a molecular weight of 312.46 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-butylanilino)propyl]-2-methoxyaniline is sourced from PubChem (CID 94760436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).