4-[(4-butylphenoxy)methyl]aniline

C17H21NO — CID 115492301

IUPAC4-[(4-butylphenoxy)methyl]aniline
SMILESCCCCc1ccc(OCc2ccc(N)cc2)cc1
InChIInChI=1S/C17H21NO/c1-2-3-4-14-7-11-17(12-8-14)19-13-15-5-9-16(18)10-6-15/h5-12H,2-4,13,18H2,1H3
InChIKeyQEFSCCGSMWQROT-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.19
Rot. Bonds6

About 4-[(4-butylphenoxy)methyl]aniline

4-[(4-butylphenoxy)methyl]aniline (PubChem CID 115492301) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[(4-butylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-[(4-butylphenoxy)methyl]aniline
PubChem CID115492301
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name4-[(4-butylphenoxy)methyl]aniline
SMILESCCCCc1ccc(OCc2ccc(N)cc2)cc1
InChIInChI=1S/C17H21NO/c1-2-3-4-14-7-11-17(12-8-14)19-13-15-5-9-16(18)10-6-15/h5-12H,2-4,13,18H2,1H3
InChIKeyQEFSCCGSMWQROT-UHFFFAOYSA-N
XLogP4.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
4-[(4-butylphenoxy)methyl]-3-fluoroaniline
CID 115492298
4-[3-(4-propylphenoxy)propoxy]aniline
CID 62548380
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
4-[(4-aminophenoxy)methyl]phenol;ethane
CID 176977170
2-[2-[(4-butylphenoxy)methyl]phenyl]ethanamine
CID 115493361
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
5-[(4-butylphenoxy)methyl]-2-chloropyridine
CID 113322669
pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane
CID 54227321
3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene
CID 170259911

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylphenoxy)methyl]aniline?
The IUPAC name of 4-[(4-butylphenoxy)methyl]aniline (CID 115492301) is 4-[(4-butylphenoxy)methyl]aniline.
What is the SMILES notation for 4-[(4-butylphenoxy)methyl]aniline?
The canonical SMILES for 4-[(4-butylphenoxy)methyl]aniline is CCCCc1ccc(OCc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-butylphenoxy)methyl]aniline?
The InChIKey is QEFSCCGSMWQROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-2-3-4-14-7-11-17(12-8-14)19-13-15-5-9-16(18)10-6-15/h5-12H,2-4,13,18H2,1H3.
What are the key properties of 4-[(4-butylphenoxy)methyl]aniline?
4-[(4-butylphenoxy)methyl]aniline has a molecular weight of 255.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylphenoxy)methyl]aniline is sourced from PubChem (CID 115492301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).