3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol

C20H27NO2 — CID 156791741

IUPAC3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol
SMILESCOc1cccc(C(C)(C)NCCCCc2cccc(O)c2)c1
InChIInChI=1S/C20H27NO2/c1-20(2,17-10-7-12-19(15-17)23-3)21-13-5-4-8-16-9-6-11-18(22)14-16/h6-7,9-12,14-15,21-22H,4-5,8,13H2,1-3H3
InChIKeyQEJRUYOVGFIWAL-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.25
Rot. Bonds8

About 3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol

3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol (PubChem CID 156791741) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol.

Molecular Properties

Compound Name3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol
PubChem CID156791741
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol
SMILESCOc1cccc(C(C)(C)NCCCCc2cccc(O)c2)c1
InChIInChI=1S/C20H27NO2/c1-20(2,17-10-7-12-19(15-17)23-3)21-13-5-4-8-16-9-6-11-18(22)14-16/h6-7,9-12,14-15,21-22H,4-5,8,13H2,1-3H3
InChIKeyQEJRUYOVGFIWAL-UHFFFAOYSA-N
XLogP4.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.25
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

N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine
CID 156791735
3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
ethane;3-methoxyphenol
CID 142018283
sodium 3-methoxyphenol
CID 19079440
3-[2-(4-methoxyphenyl)ethyl]phenol
CID 71375357
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
1-[2-(3-hydroxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60602886
2-[10-(3-methoxyphenyl)decyl]phenol
CID 134285067
methyl N-[3-(3-hydroxyphenyl)propyl]carbamate
CID 110667269
[2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate
CID 90874976
1-methoxy-3-nonadecylbenzene
CID 154507578
1-(4-chlorobutyl)-3-methoxybenzene
CID 10774359

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol?
The IUPAC name of 3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol (CID 156791741) is 3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol.
What is the SMILES notation for 3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol?
The canonical SMILES for 3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol is COc1cccc(C(C)(C)NCCCCc2cccc(O)c2)c1.
What is the InChIKey of 3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol?
The InChIKey is QEJRUYOVGFIWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-20(2,17-10-7-12-19(15-17)23-3)21-13-5-4-8-16-9-6-11-18(22)14-16/h6-7,9-12,14-15,21-22H,4-5,8,13H2,1-3H3.
What are the key properties of 3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol?
3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol has a molecular weight of 313.44 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol is sourced from PubChem (CID 156791741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).