N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine

C20H35N3 — CID 155707430

IUPACN-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine
SMILESCCC(C)CN1CCN(Cc2ccc(CNC(C)C)cc2)CC1
InChIInChI=1S/C20H35N3/c1-5-18(4)15-22-10-12-23(13-11-22)16-20-8-6-19(7-9-20)14-21-17(2)3/h6-9,17-18,21H,5,10-16H2,1-4H3
InChIKeyHQAPTJGKPBQMDE-UHFFFAOYSA-N
MW317.52 g/mol
LogP3.35
Rot. Bonds8

About N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine

N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine (PubChem CID 155707430) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine
PubChem CID155707430
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC NameN-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine
SMILESCCC(C)CN1CCN(Cc2ccc(CNC(C)C)cc2)CC1
InChIInChI=1S/C20H35N3/c1-5-18(4)15-22-10-12-23(13-11-22)16-20-8-6-19(7-9-20)14-21-17(2)3/h6-9,17-18,21H,5,10-16H2,1-4H3
InChIKeyHQAPTJGKPBQMDE-UHFFFAOYSA-N
XLogP3.35
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine (CID 155707430) is N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine is CCC(C)CN1CCN(Cc2ccc(CNC(C)C)cc2)CC1.
What is the InChIKey of N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine?
The InChIKey is HQAPTJGKPBQMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3/c1-5-18(4)15-22-10-12-23(13-11-22)16-20-8-6-19(7-9-20)14-21-17(2)3/h6-9,17-18,21H,5,10-16H2,1-4H3.
What are the key properties of N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine?
N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine has a molecular weight of 317.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 155707430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).