2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine

C27H41NO — CID 58969106

IUPAC2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine
SMILESCCC(C)c1ccc(C(C)CC(CC)c2ccc(OCCN(C)CC)cc2)cc1
InChIInChI=1S/C27H41NO/c1-7-21(4)24-10-12-25(13-11-24)22(5)20-23(8-2)26-14-16-27(17-15-26)29-19-18-28(6)9-3/h10-17,21-23H,7-9,18-20H2,1-6H3
InChIKeyKGAZAXAGQGYPGA-UHFFFAOYSA-N
MW395.63 g/mol
LogP7.22
Rot. Bonds12

About 2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine

2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine (PubChem CID 58969106) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is 2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine
PubChem CID58969106
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Name2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine
SMILESCCC(C)c1ccc(C(C)CC(CC)c2ccc(OCCN(C)CC)cc2)cc1
InChIInChI=1S/C27H41NO/c1-7-21(4)24-10-12-25(13-11-24)22(5)20-23(8-2)26-14-16-27(17-15-26)29-19-18-28(6)9-3/h10-17,21-23H,7-9,18-20H2,1-6H3
InChIKeyKGAZAXAGQGYPGA-UHFFFAOYSA-N
XLogP7.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine
CID 58969107
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
N-[2-(4-butan-2-ylphenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 2943852
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate
CID 20717984
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene
CID 58559906
2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol
CID 145290862

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine?
The IUPAC name of 2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine (CID 58969106) is 2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine is CCC(C)c1ccc(C(C)CC(CC)c2ccc(OCCN(C)CC)cc2)cc1.
What is the InChIKey of 2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine?
The InChIKey is KGAZAXAGQGYPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO/c1-7-21(4)24-10-12-25(13-11-24)22(5)20-23(8-2)26-14-16-27(17-15-26)29-19-18-28(6)9-3/h10-17,21-23H,7-9,18-20H2,1-6H3.
What are the key properties of 2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine?
2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine has a molecular weight of 395.63 g/mol, XLogP of 7.22, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 58969106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).