[4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine

C17H29N3 — CID 168901165

IUPAC[4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine
SMILESCC(c1ccc(N2CCN(CN)CC2)cc1)C(C)(C)C
InChIInChI=1S/C17H29N3/c1-14(17(2,3)4)15-5-7-16(8-6-15)20-11-9-19(13-18)10-12-20/h5-8,14H,9-13,18H2,1-4H3
InChIKeyUEFFLRXSTHRBKK-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.87
Rot. Bonds3

About [4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine

[4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine (PubChem CID 168901165) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is [4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine.

Molecular Properties

Compound Name[4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine
PubChem CID168901165
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name[4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine
SMILESCC(c1ccc(N2CCN(CN)CC2)cc1)C(C)(C)C
InChIInChI=1S/C17H29N3/c1-14(17(2,3)4)15-5-7-16(8-6-15)20-11-9-19(13-18)10-12-20/h5-8,14H,9-13,18H2,1-4H3
InChIKeyUEFFLRXSTHRBKK-UHFFFAOYSA-N
XLogP2.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine?
The IUPAC name of [4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine (CID 168901165) is [4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine.
What is the SMILES notation for [4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine?
The canonical SMILES for [4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine is CC(c1ccc(N2CCN(CN)CC2)cc1)C(C)(C)C.
What is the InChIKey of [4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine?
The InChIKey is UEFFLRXSTHRBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-14(17(2,3)4)15-5-7-16(8-6-15)20-11-9-19(13-18)10-12-20/h5-8,14H,9-13,18H2,1-4H3.
What are the key properties of [4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine?
[4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine has a molecular weight of 275.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine is sourced from PubChem (CID 168901165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).