4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine

C18H31NO — CID 63458446

IUPAC4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(Oc1ccc(C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C18H31NO/c1-8-15(19)16(18(5,6)7)20-14-11-9-13(10-12-14)17(2,3)4/h9-12,15-16H,8,19H2,1-7H3
InChIKeyIJILZJNXFVNORG-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.51
Rot. Bonds4

About 4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine

4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine (PubChem CID 63458446) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine
PubChem CID63458446
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(Oc1ccc(C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C18H31NO/c1-8-15(19)16(18(5,6)7)20-14-11-9-13(10-12-14)17(2,3)4/h9-12,15-16H,8,19H2,1-7H3
InChIKeyIJILZJNXFVNORG-UHFFFAOYSA-N
XLogP4.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine
CID 63459397
4-(4-chloro-3-ethylphenoxy)-5,5-dimethylhexan-3-amine
CID 63459202
(2R)-1-(4-tert-butylphenoxy)butan-2-amine
CID 94338350
1,1,1-trifluoro-2-(4-propylphenoxy)pentan-3-amine
CID 62548031
3-amino-2-(4-tert-butylphenoxy)-4,4-dimethylpentan-1-ol
CID 114357898
1-tert-butyl-4-(3-methylbutan-2-yloxy)benzene
CID 142044408
4-(2,3-difluorophenoxy)-5,5-dimethylhexan-3-amine
CID 55143417
(3S)-4-methoxy-5,5-dimethylhexan-3-amine
CID 104932286
5,5-dimethyl-4-(2,3,5-trimethylphenoxy)hexan-3-amine
CID 63460817
2-(4-tert-butylphenoxy)-N-ethylpentan-3-amine
CID 55193637
4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline
CID 54802739
2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine
CID 83133335

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine?
The IUPAC name of 4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine (CID 63458446) is 4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine?
The canonical SMILES for 4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine is CCC(N)C(Oc1ccc(C(C)(C)C)cc1)C(C)(C)C.
What is the InChIKey of 4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine?
The InChIKey is IJILZJNXFVNORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-8-15(19)16(18(5,6)7)20-14-11-9-13(10-12-14)17(2,3)4/h9-12,15-16H,8,19H2,1-7H3.
What are the key properties of 4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine?
4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine has a molecular weight of 277.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine is sourced from PubChem (CID 63458446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).