N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine

C19H32FN3 — CID 124625047

IUPACN-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine
SMILESCc1ccc([C@@H](C)NCCCN2CCN(C(C)C)CC2)cc1F
InChIInChI=1S/C19H32FN3/c1-15(2)23-12-10-22(11-13-23)9-5-8-21-17(4)18-7-6-16(3)19(20)14-18/h6-7,14-15,17,21H,5,8-13H2,1-4H3/t17-/m1/s1
InChIKeyKVTNNAJZZCGNHG-QGZVFWFLSA-N
MW321.48 g/mol
LogP3.20
Rot. Bonds7

About N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine

N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine (PubChem CID 124625047) has the molecular formula C19H32FN3 and a molecular weight of 321.48 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine
PubChem CID124625047
Molecular FormulaC19H32FN3
Molecular Weight321.48 g/mol
Exact Mass321.26
IUPAC NameN-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine
SMILESCc1ccc([C@@H](C)NCCCN2CCN(C(C)C)CC2)cc1F
InChIInChI=1S/C19H32FN3/c1-15(2)23-12-10-22(11-13-23)9-5-8-21-17(4)18-7-6-16(3)19(20)14-18/h6-7,14-15,17,21H,5,8-13H2,1-4H3/t17-/m1/s1
InChIKeyKVTNNAJZZCGNHG-QGZVFWFLSA-N
XLogP3.20
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 53.20
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

N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 43106395
1-(3-fluoro-4-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682464
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 81296835
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348963
N-[1-(2,5-difluorophenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43203819
N-[(1R)-1-(4-bromophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657866
1-(3-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]ethanamine
CID 71969184
3-morpholin-4-yl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43205019
N-[1-(2,6-difluorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203849
3-[1-(3-fluoro-4-methylphenyl)ethylamino]-1-morpholin-4-ylpropan-1-one
CID 115713460
N-[1-(3-bromophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203840

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine (CID 124625047) is N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine is Cc1ccc([C@@H](C)NCCCN2CCN(C(C)C)CC2)cc1F.
What is the InChIKey of N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine?
The InChIKey is KVTNNAJZZCGNHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H32FN3/c1-15(2)23-12-10-22(11-13-23)9-5-8-21-17(4)18-7-6-16(3)19(20)14-18/h6-7,14-15,17,21H,5,8-13H2,1-4H3/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine?
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine has a molecular weight of 321.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 124625047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).