3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine

C21H42FN3 — CID 171748479

IUPAC3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine
SMILESCCC(F)(CCNCC1(CC(C)C)CC1)CN1CCN(C(C)C)CC1
InChIInChI=1S/C21H42FN3/c1-6-21(22,17-24-11-13-25(14-12-24)19(4)5)9-10-23-16-20(7-8-20)15-18(2)3/h18-19,23H,6-17H2,1-5H3
InChIKeyNOJRFFMHPBIVRT-UHFFFAOYSA-N
MW355.59 g/mol
LogP3.94
Rot. Bonds11

About 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine

3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine (PubChem CID 171748479) has the molecular formula C21H42FN3 and a molecular weight of 355.59 g/mol. Its IUPAC name is 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine
PubChem CID171748479
Molecular FormulaC21H42FN3
Molecular Weight355.59 g/mol
Exact Mass355.34
IUPAC Name3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine
SMILESCCC(F)(CCNCC1(CC(C)C)CC1)CN1CCN(C(C)C)CC1
InChIInChI=1S/C21H42FN3/c1-6-21(22,17-24-11-13-25(14-12-24)19(4)5)9-10-23-16-20(7-8-20)15-18(2)3/h18-19,23H,6-17H2,1-5H3
InChIKeyNOJRFFMHPBIVRT-UHFFFAOYSA-N
XLogP3.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.59
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine?
The IUPAC name of 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine (CID 171748479) is 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine.
What is the SMILES notation for 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine?
The canonical SMILES for 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine is CCC(F)(CCNCC1(CC(C)C)CC1)CN1CCN(C(C)C)CC1.
What is the InChIKey of 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine?
The InChIKey is NOJRFFMHPBIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42FN3/c1-6-21(22,17-24-11-13-25(14-12-24)19(4)5)9-10-23-16-20(7-8-20)15-18(2)3/h18-19,23H,6-17H2,1-5H3.
What are the key properties of 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine?
3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine has a molecular weight of 355.59 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine is sourced from PubChem (CID 171748479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).