N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine

C16H27NO — CID 114996294

IUPACN-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine
SMILESCc1cccc(OC(C)CCNC(C)(C)C)c1C
InChIInChI=1S/C16H27NO/c1-12-8-7-9-15(14(12)3)18-13(2)10-11-17-16(4,5)6/h7-9,13,17H,10-11H2,1-6H3
InChIKeyONIVSKVHEGHCAJ-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.85
Rot. Bonds5

About N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine

N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine (PubChem CID 114996294) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine
PubChem CID114996294
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine
SMILESCc1cccc(OC(C)CCNC(C)(C)C)c1C
InChIInChI=1S/C16H27NO/c1-12-8-7-9-15(14(12)3)18-13(2)10-11-17-16(4,5)6/h7-9,13,17H,10-11H2,1-6H3
InChIKeyONIVSKVHEGHCAJ-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine?
The IUPAC name of N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine (CID 114996294) is N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine.
What is the SMILES notation for N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine?
The canonical SMILES for N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine is Cc1cccc(OC(C)CCNC(C)(C)C)c1C.
What is the InChIKey of N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine?
The InChIKey is ONIVSKVHEGHCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-12-8-7-9-15(14(12)3)18-13(2)10-11-17-16(4,5)6/h7-9,13,17H,10-11H2,1-6H3.
What are the key properties of N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine?
N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine is sourced from PubChem (CID 114996294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).