2-(3-hexadecyl-2-methylphenyl)propan-2-amine

C26H47N — CID 175123054

IUPAC2-(3-hexadecyl-2-methylphenyl)propan-2-amine
SMILESCCCCCCCCCCCCCCCCc1cccc(C(C)(C)N)c1C
InChIInChI=1S/C26H47N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(23(24)2)26(3,4)27/h19,21-22H,5-18,20,27H2,1-4H3
InChIKeyMRUJMOFVQCKWJN-UHFFFAOYSA-N
MW373.67 g/mol
LogP8.21
Rot. Bonds16

About 2-(3-hexadecyl-2-methylphenyl)propan-2-amine

2-(3-hexadecyl-2-methylphenyl)propan-2-amine (PubChem CID 175123054) has the molecular formula C26H47N and a molecular weight of 373.67 g/mol. Its IUPAC name is 2-(3-hexadecyl-2-methylphenyl)propan-2-amine.

Molecular Properties

Compound Name2-(3-hexadecyl-2-methylphenyl)propan-2-amine
PubChem CID175123054
Molecular FormulaC26H47N
Molecular Weight373.67 g/mol
Exact Mass373.37
IUPAC Name2-(3-hexadecyl-2-methylphenyl)propan-2-amine
SMILESCCCCCCCCCCCCCCCCc1cccc(C(C)(C)N)c1C
InChIInChI=1S/C26H47N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(23(24)2)26(3,4)27/h19,21-22H,5-18,20,27H2,1-4H3
InChIKeyMRUJMOFVQCKWJN-UHFFFAOYSA-N
XLogP8.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.67
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride
CID 173050627
2-(2-octylphenyl)propan-2-amine;hydrobromide
CID 173314591
sodium;2-(2-dodecylphenyl)propan-2-amine;hydride;hydrochloride
CID 173446112
1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene
CID 175067519
acetic acid;2-(2-octylphenyl)propan-2-amine
CID 173456397
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CID 174326743
1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide
CID 174529891
2-(2-docosylphenyl)tetracosan-2-amine
CID 89487184
1-(2-chloropropan-2-yl)-2,3-didecylbenzene
CID 141248200
2-(2-dodecylphenyl)propan-2-ylphosphane;hydrochloride
CID 173357060
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexadecyl-2-methylphenyl)propan-2-amine?
The IUPAC name of 2-(3-hexadecyl-2-methylphenyl)propan-2-amine (CID 175123054) is 2-(3-hexadecyl-2-methylphenyl)propan-2-amine.
What is the SMILES notation for 2-(3-hexadecyl-2-methylphenyl)propan-2-amine?
The canonical SMILES for 2-(3-hexadecyl-2-methylphenyl)propan-2-amine is CCCCCCCCCCCCCCCCc1cccc(C(C)(C)N)c1C.
What is the InChIKey of 2-(3-hexadecyl-2-methylphenyl)propan-2-amine?
The InChIKey is MRUJMOFVQCKWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(23(24)2)26(3,4)27/h19,21-22H,5-18,20,27H2,1-4H3.
What are the key properties of 2-(3-hexadecyl-2-methylphenyl)propan-2-amine?
2-(3-hexadecyl-2-methylphenyl)propan-2-amine has a molecular weight of 373.67 g/mol, XLogP of 8.21, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexadecyl-2-methylphenyl)propan-2-amine is sourced from PubChem (CID 175123054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).