1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine

C27H39FN4 — CID 164725231

IUPAC1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
SMILESCc1cccc(F)c1CN1CC(c2ccc(N3CCN(C(C)C)CC3)cc2)C(N(C)C)C1
InChIInChI=1S/C27H39FN4/c1-20(2)31-13-15-32(16-14-31)23-11-9-22(10-12-23)25-18-30(19-27(25)29(4)5)17-24-21(3)7-6-8-26(24)28/h6-12,20,25,27H,13-19H2,1-5H3
InChIKeyJEIQKYILTGTNHX-UHFFFAOYSA-N
MW438.64 g/mol
LogP4.19
Rot. Bonds6

About 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine

1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine (PubChem CID 164725231) has the molecular formula C27H39FN4 and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
PubChem CID164725231
Molecular FormulaC27H39FN4
Molecular Weight438.64 g/mol
Exact Mass438.32
IUPAC Name1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
SMILESCc1cccc(F)c1CN1CC(c2ccc(N3CCN(C(C)C)CC3)cc2)C(N(C)C)C1
InChIInChI=1S/C27H39FN4/c1-20(2)31-13-15-32(16-14-31)23-11-9-22(10-12-23)25-18-30(19-27(25)29(4)5)17-24-21(3)7-6-8-26(24)28/h6-12,20,25,27H,13-19H2,1-5H3
InChIKeyJEIQKYILTGTNHX-UHFFFAOYSA-N
XLogP4.19
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine (CID 164725231) is 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine is Cc1cccc(F)c1CN1CC(c2ccc(N3CCN(C(C)C)CC3)cc2)C(N(C)C)C1.
What is the InChIKey of 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
The InChIKey is JEIQKYILTGTNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN4/c1-20(2)31-13-15-32(16-14-31)23-11-9-22(10-12-23)25-18-30(19-27(25)29(4)5)17-24-21(3)7-6-8-26(24)28/h6-12,20,25,27H,13-19H2,1-5H3.
What are the key properties of 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine has a molecular weight of 438.64 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 164725231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).