4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine

C28H35NO3 — CID 138570577

IUPAC4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(OC)cc3OCCCCN)cc2)cc1
InChIInChI=1S/C28H35NO3/c1-3-4-6-19-31-25-14-12-23(13-15-25)22-8-10-24(11-9-22)27-17-16-26(30-2)21-28(27)32-20-7-5-18-29/h8-17,21H,3-7,18-20,29H2,1-2H3
InChIKeyBVHQAFFRDVZCMI-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.72
Rot. Bonds13

About 4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine

4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine (PubChem CID 138570577) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine.

Molecular Properties

Compound Name4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine
PubChem CID138570577
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(OC)cc3OCCCCN)cc2)cc1
InChIInChI=1S/C28H35NO3/c1-3-4-6-19-31-25-14-12-23(13-15-25)22-8-10-24(11-9-22)27-17-16-26(30-2)21-28(27)32-20-7-5-18-29/h8-17,21H,3-7,18-20,29H2,1-2H3
InChIKeyBVHQAFFRDVZCMI-UHFFFAOYSA-N
XLogP6.72
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine
CID 138570571
tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid
CID 155012530
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
8-(4-methoxyphenoxy)octan-1-amine
CID 90318886
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
CID 121446174
[3-butoxy-4-(3-methoxyphenyl)phenyl]methanol
CID 58380155
2-(2-butoxy-4-methoxyphenyl)ethanamine
CID 20985365
1-(2-heptoxy-4-methoxyphenyl)ethanamine
CID 82000462
1-methoxy-4-tetradecoxybenzene
CID 91712423

Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine?
The IUPAC name of 4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine (CID 138570577) is 4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine.
What is the SMILES notation for 4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine?
The canonical SMILES for 4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine is CCCCCOc1ccc(-c2ccc(-c3ccc(OC)cc3OCCCCN)cc2)cc1.
What is the InChIKey of 4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine?
The InChIKey is BVHQAFFRDVZCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c1-3-4-6-19-31-25-14-12-23(13-15-25)22-8-10-24(11-9-22)27-17-16-26(30-2)21-28(27)32-20-7-5-18-29/h8-17,21H,3-7,18-20,29H2,1-2H3.
What are the key properties of 4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine?
4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine has a molecular weight of 433.59 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine is sourced from PubChem (CID 138570577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).