1-(4-butoxyphenyl)propan-2-amine

C13H21NO — CID 21341306

IUPAC1-(4-butoxyphenyl)propan-2-amine
SMILESCCCCOc1ccc(CC(C)N)cc1
InChIInChI=1S/C13H21NO/c1-3-4-9-15-13-7-5-12(6-8-13)10-11(2)14/h5-8,11H,3-4,9-10,14H2,1-2H3
InChIKeyXYGSKZYABPNAKO-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.76
Rot. Bonds6

About 1-(4-butoxyphenyl)propan-2-amine

1-(4-butoxyphenyl)propan-2-amine (PubChem CID 21341306) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-butoxyphenyl)propan-2-amine
PubChem CID21341306
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(4-butoxyphenyl)propan-2-amine
SMILESCCCCOc1ccc(CC(C)N)cc1
InChIInChI=1S/C13H21NO/c1-3-4-9-15-13-7-5-12(6-8-13)10-11(2)14/h5-8,11H,3-4,9-10,14H2,1-2H3
InChIKeyXYGSKZYABPNAKO-UHFFFAOYSA-N
XLogP2.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(4-butoxyphenyl)propan-2-amine?
The IUPAC name of 1-(4-butoxyphenyl)propan-2-amine (CID 21341306) is 1-(4-butoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(4-butoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(4-butoxyphenyl)propan-2-amine is CCCCOc1ccc(CC(C)N)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)propan-2-amine?
The InChIKey is XYGSKZYABPNAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-4-9-15-13-7-5-12(6-8-13)10-11(2)14/h5-8,11H,3-4,9-10,14H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)propan-2-amine?
1-(4-butoxyphenyl)propan-2-amine has a molecular weight of 207.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)propan-2-amine is sourced from PubChem (CID 21341306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).