2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol

C16H27NO3 — CID 103992724

IUPAC2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol
SMILESCCCCOc1ccc(CNCCCOCCO)cc1
InChIInChI=1S/C16H27NO3/c1-2-3-12-20-16-7-5-15(6-8-16)14-17-9-4-11-19-13-10-18/h5-8,17-18H,2-4,9-14H2,1H3
InChIKeyNTZIWYOWCMQONW-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.35
Rot. Bonds12

About 2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol

2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol (PubChem CID 103992724) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol
PubChem CID103992724
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol
SMILESCCCCOc1ccc(CNCCCOCCO)cc1
InChIInChI=1S/C16H27NO3/c1-2-3-12-20-16-7-5-15(6-8-16)14-17-9-4-11-19-13-10-18/h5-8,17-18H,2-4,9-14H2,1H3
InChIKeyNTZIWYOWCMQONW-UHFFFAOYSA-N
XLogP2.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(hexylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17213255
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
2-[3-[(4-tert-butylphenyl)methylamino]propoxy]ethanol
CID 103992731
2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride
CID 17207962
3-[(4-ethoxyphenyl)methylamino]propan-1-ol
CID 7991761
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115575536
5-[(4-butoxyphenyl)methylamino]pentanamide
CID 106233532
2-butoxy-N-[(4-methoxyphenyl)methyl]ethanamine
CID 55137655
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639330
N-[[4-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797438

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol?
The IUPAC name of 2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol (CID 103992724) is 2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol is CCCCOc1ccc(CNCCCOCCO)cc1.
What is the InChIKey of 2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol?
The InChIKey is NTZIWYOWCMQONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-12-20-16-7-5-15(6-8-16)14-17-9-4-11-19-13-10-18/h5-8,17-18H,2-4,9-14H2,1H3.
What are the key properties of 2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol?
2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol has a molecular weight of 281.40 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol is sourced from PubChem (CID 103992724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).