3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine

C21H29NO2 — CID 82186044

IUPAC3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine
SMILESCOc1cc(CCCN)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29NO2/c1-21(2,3)18-10-7-17(8-11-18)15-24-19-12-9-16(6-5-13-22)14-20(19)23-4/h7-12,14H,5-6,13,15,22H2,1-4H3
InChIKeyHRKJYSLVFVAFEO-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.46
Rot. Bonds7

About 3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine

3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine (PubChem CID 82186044) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine
PubChem CID82186044
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine
SMILESCOc1cc(CCCN)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29NO2/c1-21(2,3)18-10-7-17(8-11-18)15-24-19-12-9-16(6-5-13-22)14-20(19)23-4/h7-12,14H,5-6,13,15,22H2,1-4H3
InChIKeyHRKJYSLVFVAFEO-UHFFFAOYSA-N
XLogP4.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]propan-1-amine
CID 82186047
3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]propan-1-amine
CID 170867828
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propan-1-amine
CID 170879181
4-[(4-tert-butylphenyl)methoxy]-3-methoxybenzamide
CID 82186131
3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propan-1-amine
CID 170878343
3-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]propan-1-amine
CID 170879087
3-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-amine
CID 82161145
2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]ethanamine
CID 20987766
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877
[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 16774045

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine?
The IUPAC name of 3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine (CID 82186044) is 3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine.
What is the SMILES notation for 3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine?
The canonical SMILES for 3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine is COc1cc(CCCN)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine?
The InChIKey is HRKJYSLVFVAFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-21(2,3)18-10-7-17(8-11-18)15-24-19-12-9-16(6-5-13-22)14-20(19)23-4/h7-12,14H,5-6,13,15,22H2,1-4H3.
What are the key properties of 3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine?
3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine has a molecular weight of 327.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine is sourced from PubChem (CID 82186044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).