acetic acid;2-(2-octylphenyl)propan-2-amine

C19H33NO2 — CID 173456397

IUPACacetic acid;2-(2-octylphenyl)propan-2-amine
SMILESCC(=O)O.CCCCCCCCc1ccccc1C(C)(C)N
InChIInChI=1S/C17H29N.C2H4O2/c1-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17(2,3)18;1-2(3)4/h10-11,13-14H,4-9,12,18H2,1-3H3;1H3,(H,3,4)
InChIKeyPUDAINFKCPYEEG-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.87
Rot. Bonds8

About acetic acid;2-(2-octylphenyl)propan-2-amine

acetic acid;2-(2-octylphenyl)propan-2-amine (PubChem CID 173456397) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is acetic acid;2-(2-octylphenyl)propan-2-amine.

Molecular Properties

Compound Nameacetic acid;2-(2-octylphenyl)propan-2-amine
PubChem CID173456397
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Nameacetic acid;2-(2-octylphenyl)propan-2-amine
SMILESCC(=O)O.CCCCCCCCc1ccccc1C(C)(C)N
InChIInChI=1S/C17H29N.C2H4O2/c1-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17(2,3)18;1-2(3)4/h10-11,13-14H,4-9,12,18H2,1-3H3;1H3,(H,3,4)
InChIKeyPUDAINFKCPYEEG-UHFFFAOYSA-N
XLogP4.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-octylphenyl)propan-2-amine;hydrobromide
CID 173314591
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N-[3-[2-(2-aminopropan-2-yl)phenyl]propyl]nonanamide
CID 20977213
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
N-[3-[2-(2-aminopropan-2-yl)phenyl]propyl]-2-hydroxyoctadecanamide
CID 88729076
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
2-(3-hexadecyl-2-methylphenyl)propan-2-amine
CID 175123054
2-(2-docosylphenyl)tetracosan-2-amine
CID 89487184
2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride
CID 173050627
1-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2-octylphenyl)propan-2-amine?
The IUPAC name of acetic acid;2-(2-octylphenyl)propan-2-amine (CID 173456397) is acetic acid;2-(2-octylphenyl)propan-2-amine.
What is the SMILES notation for acetic acid;2-(2-octylphenyl)propan-2-amine?
The canonical SMILES for acetic acid;2-(2-octylphenyl)propan-2-amine is CC(=O)O.CCCCCCCCc1ccccc1C(C)(C)N.
What is the InChIKey of acetic acid;2-(2-octylphenyl)propan-2-amine?
The InChIKey is PUDAINFKCPYEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N.C2H4O2/c1-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17(2,3)18;1-2(3)4/h10-11,13-14H,4-9,12,18H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(2-octylphenyl)propan-2-amine?
acetic acid;2-(2-octylphenyl)propan-2-amine has a molecular weight of 307.48 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(2-octylphenyl)propan-2-amine is sourced from PubChem (CID 173456397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).