N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine

C15H21F2NO — CID 167311863

IUPACN-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine
SMILESCCCCOc1ccc(CNC2CC(F)(F)C2)cc1
InChIInChI=1S/C15H21F2NO/c1-2-3-8-19-14-6-4-12(5-7-14)11-18-13-9-15(16,17)10-13/h4-7,13,18H,2-3,8-11H2,1H3
InChIKeyCJSCXUSSPYWXBI-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.75
Rot. Bonds7

About N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine

N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine (PubChem CID 167311863) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine
PubChem CID167311863
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC NameN-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine
SMILESCCCCOc1ccc(CNC2CC(F)(F)C2)cc1
InChIInChI=1S/C15H21F2NO/c1-2-3-8-19-14-6-4-12(5-7-14)11-18-13-9-15(16,17)10-13/h4-7,13,18H,2-3,8-11H2,1H3
InChIKeyCJSCXUSSPYWXBI-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.75
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-[(4-octoxyphenyl)methyl]cyclopropanamine
CID 43213779
N-[(4-butoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63453718
N-[(4-butoxyphenyl)methyl]oxan-3-amine
CID 63360097
N-[(4-butoxyphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 61462393
2,2-dimethyl-N-[(4-propoxyphenyl)methyl]oxan-4-amine
CID 115563628
(1R)-N-[(4-butoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81391494
3-methyl-N-[(4-propoxyphenyl)methyl]cyclohexan-1-amine
CID 43317434
N-[(4-propoxyphenyl)methyl]thiolan-3-amine
CID 103701552
N-[[4-[2-[methyl(propyl)amino]ethoxy]phenyl]methyl]cyclopropanamine
CID 62417571
methyl 4-[(4-pentoxyphenyl)methylamino]piperidine-1-carboxylate
CID 86843151
(1R)-1-cyclopentyl-N-[(4-pentoxyphenyl)methyl]ethanamine
CID 81389966
2-methyl-N-[(4-pentoxyphenyl)methyl]cyclopentan-1-amine
CID 63462119

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine (CID 167311863) is N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine is CCCCOc1ccc(CNC2CC(F)(F)C2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine?
The InChIKey is CJSCXUSSPYWXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-2-3-8-19-14-6-4-12(5-7-14)11-18-13-9-15(16,17)10-13/h4-7,13,18H,2-3,8-11H2,1H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine?
N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine has a molecular weight of 269.33 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-3,3-difluorocyclobutan-1-amine is sourced from PubChem (CID 167311863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).