4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine

C18H31NO — CID 63456805

IUPAC4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine
SMILESCCC(C)c1ccccc1OC(C(N)CC)C(C)(C)C
InChIInChI=1S/C18H31NO/c1-7-13(3)14-11-9-10-12-16(14)20-17(15(19)8-2)18(4,5)6/h9-13,15,17H,7-8,19H2,1-6H3
InChIKeyMFNMRQQBPBOFAC-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.73
Rot. Bonds6

About 4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine

4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine (PubChem CID 63456805) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine.

Molecular Properties

Compound Name4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine
PubChem CID63456805
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine
SMILESCCC(C)c1ccccc1OC(C(N)CC)C(C)(C)C
InChIInChI=1S/C18H31NO/c1-7-13(3)14-11-9-10-12-16(14)20-17(15(19)8-2)18(4,5)6/h9-13,15,17H,7-8,19H2,1-6H3
InChIKeyMFNMRQQBPBOFAC-UHFFFAOYSA-N
XLogP4.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-difluorophenoxy)-5,5-dimethylhexan-3-amine
CID 55143417
3-amino-2-(2-butan-2-ylphenoxy)-4-methylpentan-1-ol
CID 114357978
tris(2-butan-2-ylphenyl) phosphite
CID 18519322
4-(1-bromonaphthalen-2-yl)oxy-5,5-dimethylhexan-3-amine
CID 63460125
1-amino-4-(2-butan-2-ylphenoxy)-2-methylpentan-2-ol
CID 64814849
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959
4-(2-butan-2-ylphenoxy)butan-2-amine
CID 43118978
4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine
CID 63458446
2-(2-butan-2-ylphenoxy)-N-ethylpropan-1-amine
CID 54798619
4-(2-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanamide
CID 64707886
4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine
CID 63459397
2-(2-butan-2-ylphenoxy)-1-phenylethanamine
CID 43099395

Frequently Asked Questions

What is the IUPAC name of 4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine?
The IUPAC name of 4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine (CID 63456805) is 4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine.
What is the SMILES notation for 4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine?
The canonical SMILES for 4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine is CCC(C)c1ccccc1OC(C(N)CC)C(C)(C)C.
What is the InChIKey of 4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine?
The InChIKey is MFNMRQQBPBOFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-7-13(3)14-11-9-10-12-16(14)20-17(15(19)8-2)18(4,5)6/h9-13,15,17H,7-8,19H2,1-6H3.
What are the key properties of 4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine?
4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine has a molecular weight of 277.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine is sourced from PubChem (CID 63456805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).