2-heptoxy-1-(3-methylphenyl)ethanamine

C16H27NO — CID 61309696

IUPAC2-heptoxy-1-(3-methylphenyl)ethanamine
SMILESCCCCCCCOCC(N)c1cccc(C)c1
InChIInChI=1S/C16H27NO/c1-3-4-5-6-7-11-18-13-16(17)15-10-8-9-14(2)12-15/h8-10,12,16H,3-7,11,13,17H2,1-2H3
InChIKeyUUVLRBUBWOZFOW-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.98
Rot. Bonds9

About 2-heptoxy-1-(3-methylphenyl)ethanamine

2-heptoxy-1-(3-methylphenyl)ethanamine (PubChem CID 61309696) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-heptoxy-1-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-heptoxy-1-(3-methylphenyl)ethanamine
PubChem CID61309696
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-heptoxy-1-(3-methylphenyl)ethanamine
SMILESCCCCCCCOCC(N)c1cccc(C)c1
InChIInChI=1S/C16H27NO/c1-3-4-5-6-7-11-18-13-16(17)15-10-8-9-14(2)12-15/h8-10,12,16H,3-7,11,13,17H2,1-2H3
InChIKeyUUVLRBUBWOZFOW-UHFFFAOYSA-N
XLogP3.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-2-heptoxyethanamine
CID 45282775
1-(3-methylphenyl)-2-octoxyethanol
CID 55193418
2-pentoxy-1-phenylethanamine
CID 43275081
1-(2,4-dimethylphenyl)-2-octoxyethanamine
CID 43127891
2-hexoxy-2-(3-methylphenyl)ethanamine
CID 55020472
2-(2,2-difluoroethoxy)-1-(3-methylphenyl)ethanamine
CID 82003944
2-heptoxy-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43127467
1-(2-methylphenyl)-2-octoxyethanamine
CID 43127875
2-heptoxy-1-(4-propylphenyl)ethanamine
CID 43127468
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
2-heptoxy-1-(4-propan-2-yloxyphenyl)ethanamine
CID 43127517
2-heptoxy-1-naphthalen-1-ylethanamine
CID 43127496

Frequently Asked Questions

What is the IUPAC name of 2-heptoxy-1-(3-methylphenyl)ethanamine?
The IUPAC name of 2-heptoxy-1-(3-methylphenyl)ethanamine (CID 61309696) is 2-heptoxy-1-(3-methylphenyl)ethanamine.
What is the SMILES notation for 2-heptoxy-1-(3-methylphenyl)ethanamine?
The canonical SMILES for 2-heptoxy-1-(3-methylphenyl)ethanamine is CCCCCCCOCC(N)c1cccc(C)c1.
What is the InChIKey of 2-heptoxy-1-(3-methylphenyl)ethanamine?
The InChIKey is UUVLRBUBWOZFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-4-5-6-7-11-18-13-16(17)15-10-8-9-14(2)12-15/h8-10,12,16H,3-7,11,13,17H2,1-2H3.
What are the key properties of 2-heptoxy-1-(3-methylphenyl)ethanamine?
2-heptoxy-1-(3-methylphenyl)ethanamine has a molecular weight of 249.40 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxy-1-(3-methylphenyl)ethanamine is sourced from PubChem (CID 61309696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).