4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol

C21H29NO3 — CID 83975407

IUPAC4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol
SMILESCCCCCOc1ccc(CC(CN)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C21H29NO3/c1-3-4-5-12-25-20-11-6-16(14-21(20)24-2)13-18(15-22)17-7-9-19(23)10-8-17/h6-11,14,18,23H,3-5,12-13,15,22H2,1-2H3
InChIKeyCKPXBRJXUDMYEQ-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.25
Rot. Bonds10

About 4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol

4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol (PubChem CID 83975407) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol
PubChem CID83975407
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol
SMILESCCCCCOc1ccc(CC(CN)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C21H29NO3/c1-3-4-5-12-25-20-11-6-16(14-21(20)24-2)13-18(15-22)17-7-9-19(23)10-8-17/h6-11,14,18,23H,3-5,12-13,15,22H2,1-2H3
InChIKeyCKPXBRJXUDMYEQ-UHFFFAOYSA-N
XLogP4.25
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.25
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-methoxy-3-methylphenyl)-3-(3-methoxy-4-propoxyphenyl)propan-1-amine
CID 83974029
4-[1-amino-3-(3-chloro-4-ethoxyphenyl)propan-2-yl]phenol
CID 83975417
3-(4-ethoxy-3-methoxyphenyl)-2-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 83973627
2-(3,5-dimethylphenyl)-3-(4-methoxy-3-propoxyphenyl)propan-1-amine
CID 83977047
3-(3-butoxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propan-1-amine
CID 83974356
3-(3-ethoxy-4-methoxyphenyl)-2-(4-propan-2-ylphenyl)propan-1-amine
CID 83973107
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
3-(3,4-diethoxyphenyl)-2-(4-ethylphenyl)propan-1-amine
CID 83973025
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
5-[3-amino-2-(4-chlorophenyl)propyl]-2-methoxyphenol
CID 82160848
2-(4-methoxy-3-pentoxyphenyl)ethanamine
CID 11096640

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol?
The IUPAC name of 4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol (CID 83975407) is 4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol.
What is the SMILES notation for 4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol?
The canonical SMILES for 4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol is CCCCCOc1ccc(CC(CN)c2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol?
The InChIKey is CKPXBRJXUDMYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-4-5-12-25-20-11-6-16(14-21(20)24-2)13-18(15-22)17-7-9-19(23)10-8-17/h6-11,14,18,23H,3-5,12-13,15,22H2,1-2H3.
What are the key properties of 4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol?
4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol has a molecular weight of 343.47 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol is sourced from PubChem (CID 83975407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).