3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine

C26H30FNO2 — CID 5122382

IUPAC3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine
SMILESCOc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C26H30FNO2/c1-19(2)30-25-14-8-22(9-15-25)26(21-6-10-23(27)11-7-21)16-17-28-18-20-4-12-24(29-3)13-5-20/h4-15,19,26,28H,16-18H2,1-3H3
InChIKeyCLZPICLJLJUYME-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.93
Rot. Bonds10

About 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine

3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine (PubChem CID 5122382) has the molecular formula C26H30FNO2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine
PubChem CID5122382
Molecular FormulaC26H30FNO2
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine
SMILESCOc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C26H30FNO2/c1-19(2)30-25-14-8-22(9-15-25)26(21-6-10-23(27)11-7-21)16-17-28-18-20-4-12-24(29-3)13-5-20/h4-15,19,26,28H,16-18H2,1-3H3
InChIKeyCLZPICLJLJUYME-UHFFFAOYSA-N
XLogP5.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine
CID 5032799
(3R)-N-[(4-methoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
CID 7714620
3-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 3536820
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-methylheptan-1-amine
CID 3958867
N'-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54806264
[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7714694
N-[1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 4298289
(3R)-N-benzyl-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
CID 2048004
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 796206
[4-(dimethylamino)phenyl]methyl-[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium
CID 2045301
N-(2-methoxyethyl)-N'-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54810062
(1R)-3-(benzylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 94281330

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine?
The IUPAC name of 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine (CID 5122382) is 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine is COc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine?
The InChIKey is CLZPICLJLJUYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO2/c1-19(2)30-25-14-8-22(9-15-25)26(21-6-10-23(27)11-7-21)16-17-28-18-20-4-12-24(29-3)13-5-20/h4-15,19,26,28H,16-18H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine?
3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine has a molecular weight of 407.53 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine is sourced from PubChem (CID 5122382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).