1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate

C21H30FNO — CID 170631487

IUPAC1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate
SMILESC=CCc1ccc(CCCNC(C)Cc2ccc(F)cc2)cc1.O.[H][H]
InChIInChI=1S/C21H26FN.H2O.H2/c1-3-5-18-7-9-19(10-8-18)6-4-15-23-17(2)16-20-11-13-21(22)14-12-20;;/h3,7-14,17,23H,1,4-6,15-16H2,2H3;1H2;1H
InChIKeyYVEFKAOUHRUHTB-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.13
Rot. Bonds9

About 1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate

1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate (PubChem CID 170631487) has the molecular formula C21H30FNO and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate
PubChem CID170631487
Molecular FormulaC21H30FNO
Molecular Weight331.48 g/mol
Exact Mass331.23
IUPAC Name1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate
SMILESC=CCc1ccc(CCCNC(C)Cc2ccc(F)cc2)cc1.O.[H][H]
InChIInChI=1S/C21H26FN.H2O.H2/c1-3-5-18-7-9-19(10-8-18)6-4-15-23-17(2)16-20-11-13-21(22)14-12-20;;/h3,7-14,17,23H,1,4-6,15-16H2,2H3;1H2;1H
InChIKeyYVEFKAOUHRUHTB-UHFFFAOYSA-N
XLogP4.13
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(aminomethyl)phenyl]propyl]-1-(4-fluorophenyl)propan-2-amine
CID 165377968
N-[4-[3-[1-(4-fluorophenyl)propan-2-ylamino]propyl]phenyl]formamide
CID 155119479
N-[1-(4-fluorophenyl)propan-2-yl]-4-methylpentan-1-amine
CID 83155525
4-[1-(4-fluorophenyl)propan-2-ylamino]butan-1-ol
CID 62996197
N-[3-(4-fluorophenyl)propyl]-1-(4-pyridin-3-ylphenyl)propan-2-amine
CID 155119456
N-[3-(4-fluorophenyl)propyl]-1-quinoxalin-6-ylpropan-2-amine
CID 165377973
N-[1-(4-fluorophenyl)propan-2-yl]-7-methyloctan-1-amine
CID 114828384
(2R)-1-(4-fluorophenyl)-N-(3-methoxypropyl)propan-2-amine
CID 7047069
1-fluoro-4-prop-2-enylbenzene;methanamine
CID 143096990
1-(4-fluorophenyl)-N-(2-methylsulfanylethyl)propan-2-amine
CID 115706199
N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine
CID 155119476
1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine;hydrochloride
CID 18790284

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate (CID 170631487) is 1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate is C=CCc1ccc(CCCNC(C)Cc2ccc(F)cc2)cc1.O.[H][H].
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate?
The InChIKey is YVEFKAOUHRUHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN.H2O.H2/c1-3-5-18-7-9-19(10-8-18)6-4-15-23-17(2)16-20-11-13-21(22)14-12-20;;/h3,7-14,17,23H,1,4-6,15-16H2,2H3;1H2;1H.
What are the key properties of 1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate?
1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate has a molecular weight of 331.48 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate is sourced from PubChem (CID 170631487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).