3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine

C27H41NO — CID 58969107

IUPAC3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCCC(C)c1ccc(C(C)CC(CC)c2ccc(OCCCN(C)C)cc2)cc1
InChIInChI=1S/C27H41NO/c1-7-21(3)24-10-12-25(13-11-24)22(4)20-23(8-2)26-14-16-27(17-15-26)29-19-9-18-28(5)6/h10-17,21-23H,7-9,18-20H2,1-6H3
InChIKeyMGMFYSMVCHHKHV-UHFFFAOYSA-N
MW395.63 g/mol
LogP7.22
Rot. Bonds12

About 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine

3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 58969107) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID58969107
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Name3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCCC(C)c1ccc(C(C)CC(CC)c2ccc(OCCCN(C)C)cc2)cc1
InChIInChI=1S/C27H41NO/c1-7-21(3)24-10-12-25(13-11-24)22(4)20-23(8-2)26-14-16-27(17-15-26)29-19-9-18-28(5)6/h10-17,21-23H,7-9,18-20H2,1-6H3
InChIKeyMGMFYSMVCHHKHV-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine
CID 58969106
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate
CID 20717984
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
3-[4-[(2R)-butan-2-yl]phenoxy]propyl-butylazanium
CID 2298384
(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine
CID 2182699

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine (CID 58969107) is 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine is CCC(C)c1ccc(C(C)CC(CC)c2ccc(OCCCN(C)C)cc2)cc1.
What is the InChIKey of 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is MGMFYSMVCHHKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO/c1-7-21(3)24-10-12-25(13-11-24)22(4)20-23(8-2)26-14-16-27(17-15-26)29-19-9-18-28(5)6/h10-17,21-23H,7-9,18-20H2,1-6H3.
What are the key properties of 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine 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 3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 58969107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).