2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol

C20H27NO2 — CID 25139017

IUPAC2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol
SMILESCCCCCOc1cccc(Cc2ccccc2C(O)CN)c1
InChIInChI=1S/C20H27NO2/c1-2-3-6-12-23-18-10-7-8-16(14-18)13-17-9-4-5-11-19(17)20(22)15-21/h4-5,7-11,14,20,22H,2-3,6,12-13,15,21H2,1H3
InChIKeyDTDXOXPWYNJSKG-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.84
Rot. Bonds9

About 2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol

2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol (PubChem CID 25139017) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol.

Molecular Properties

Compound Name2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol
PubChem CID25139017
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol
SMILESCCCCCOc1cccc(Cc2ccccc2C(O)CN)c1
InChIInChI=1S/C20H27NO2/c1-2-3-6-12-23-18-10-7-8-16(14-18)13-17-9-4-5-11-19(17)20(22)15-21/h4-5,7-11,14,20,22H,2-3,6,12-13,15,21H2,1H3
InChIKeyDTDXOXPWYNJSKG-UHFFFAOYSA-N
XLogP3.84
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2-hexoxyphenyl)ethanol
CID 102543640
(1R)-2-amino-1-(2-hexoxyphenyl)ethanol
CID 124500421
1-[3-(2-aminoethoxy)phenyl]heptan-3-ol
CID 71016113
3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine
CID 83974462
2-(3-octoxyphenyl)acetic acid
CID 11975056
[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
3-amino-1-(3-octoxyphenyl)propan-1-ol
CID 130373075
2-(3-octoxyphenyl)ethanol
CID 141227544
(1R)-2-amino-1-(2-butoxyphenyl)ethanol
CID 39242447
(1S)-2-amino-1-(2-butoxyphenyl)ethanol
CID 39242449
1,3-dihexadecoxybenzene
CID 12686834
1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
CID 43531590

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol?
The IUPAC name of 2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol (CID 25139017) is 2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol.
What is the SMILES notation for 2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol?
The canonical SMILES for 2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol is CCCCCOc1cccc(Cc2ccccc2C(O)CN)c1.
What is the InChIKey of 2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol?
The InChIKey is DTDXOXPWYNJSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-2-3-6-12-23-18-10-7-8-16(14-18)13-17-9-4-5-11-19(17)20(22)15-21/h4-5,7-11,14,20,22H,2-3,6,12-13,15,21H2,1H3.
What are the key properties of 2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol?
2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol has a molecular weight of 313.44 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[(3-pentoxyphenyl)methyl]phenyl]ethanol is sourced from PubChem (CID 25139017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).