N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride

C17H30ClNO — CID 2866081

IUPACN-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride
SMILESCCCCNCCCCOc1c(C)ccc(C)c1C.Cl
InChIInChI=1S/C17H29NO.ClH/c1-5-6-11-18-12-7-8-13-19-17-15(3)10-9-14(2)16(17)4;/h9-10,18H,5-8,11-13H2,1-4H3;1H
InChIKeyUWHJJOMAGPWOSR-UHFFFAOYSA-N
MW299.89 g/mol
LogP4.58
Rot. Bonds9

About N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride

N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride (PubChem CID 2866081) has the molecular formula C17H30ClNO and a molecular weight of 299.89 g/mol. Its IUPAC name is N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride
PubChem CID2866081
Molecular FormulaC17H30ClNO
Molecular Weight299.89 g/mol
Exact Mass299.20
IUPAC NameN-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride
SMILESCCCCNCCCCOc1c(C)ccc(C)c1C.Cl
InChIInChI=1S/C17H29NO.ClH/c1-5-6-11-18-12-7-8-13-19-17-15(3)10-9-14(2)16(17)4;/h9-10,18H,5-8,11-13H2,1-4H3;1H
InChIKeyUWHJJOMAGPWOSR-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.89
LogP ≤ 54.58
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 N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride?
The IUPAC name of N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride (CID 2866081) is N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride.
What is the SMILES notation for N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride?
The canonical SMILES for N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride is CCCCNCCCCOc1c(C)ccc(C)c1C.Cl.
What is the InChIKey of N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride?
The InChIKey is UWHJJOMAGPWOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO.ClH/c1-5-6-11-18-12-7-8-13-19-17-15(3)10-9-14(2)16(17)4;/h9-10,18H,5-8,11-13H2,1-4H3;1H.
What are the key properties of N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride?
N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride has a molecular weight of 299.89 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride is sourced from PubChem (CID 2866081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).