3-methyl-2-phenoxynonadecan-2-amine;hydrochloride

C26H48ClNO — CID 175368609

IUPAC3-methyl-2-phenoxynonadecan-2-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCC(C)C(C)(N)Oc1ccccc1.Cl
InChIInChI=1S/C26H47NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(2)26(3,27)28-25-22-19-17-20-23-25;/h17,19-20,22-24H,4-16,18,21,27H2,1-3H3;1H
InChIKeyPFOIRPPLUVPNTQ-UHFFFAOYSA-N
MW426.13 g/mol
LogP8.67
Rot. Bonds18

About 3-methyl-2-phenoxynonadecan-2-amine;hydrochloride

3-methyl-2-phenoxynonadecan-2-amine;hydrochloride (PubChem CID 175368609) has the molecular formula C26H48ClNO and a molecular weight of 426.13 g/mol. Its IUPAC name is 3-methyl-2-phenoxynonadecan-2-amine;hydrochloride.

Molecular Properties

Compound Name3-methyl-2-phenoxynonadecan-2-amine;hydrochloride
PubChem CID175368609
Molecular FormulaC26H48ClNO
Molecular Weight426.13 g/mol
Exact Mass425.34
IUPAC Name3-methyl-2-phenoxynonadecan-2-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCC(C)C(C)(N)Oc1ccccc1.Cl
InChIInChI=1S/C26H47NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(2)26(3,27)28-25-22-19-17-20-23-25;/h17,19-20,22-24H,4-16,18,21,27H2,1-3H3;1H
InChIKeyPFOIRPPLUVPNTQ-UHFFFAOYSA-N
XLogP8.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.13
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-phenoxyhexadecan-2-amine;hydrochloride
CID 175368556
(3-bromo-2-methylpentadecan-2-yl)oxybenzene
CID 69017842
decan-2-yloxybenzene
CID 12838331
(3-methyl-2-phenyloctan-2-yl)benzene
CID 174435866
(1-methoxy-2-methyl-1-phenyldecyl)benzene
CID 158531120
(2-methyl-3-propan-2-yldodecan-3-yl)oxybenzene
CID 150202731
(2-ethenyl-1,1-diphenoxydecoxy)benzene
CID 150684790
2,3-dimethylhexadecan-2-amine
CID 87479269
tetracosan-8-yloxybenzene
CID 154135377
1,1-diphenoxydecoxybenzene
CID 150135541
11,12-dimethylheptacosan-11-amine
CID 174255229
2,3-dimethylnonan-2-amine;hydrofluoride
CID 173042328

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenoxynonadecan-2-amine;hydrochloride?
The IUPAC name of 3-methyl-2-phenoxynonadecan-2-amine;hydrochloride (CID 175368609) is 3-methyl-2-phenoxynonadecan-2-amine;hydrochloride.
What is the SMILES notation for 3-methyl-2-phenoxynonadecan-2-amine;hydrochloride?
The canonical SMILES for 3-methyl-2-phenoxynonadecan-2-amine;hydrochloride is CCCCCCCCCCCCCCCCC(C)C(C)(N)Oc1ccccc1.Cl.
What is the InChIKey of 3-methyl-2-phenoxynonadecan-2-amine;hydrochloride?
The InChIKey is PFOIRPPLUVPNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(2)26(3,27)28-25-22-19-17-20-23-25;/h17,19-20,22-24H,4-16,18,21,27H2,1-3H3;1H.
What are the key properties of 3-methyl-2-phenoxynonadecan-2-amine;hydrochloride?
3-methyl-2-phenoxynonadecan-2-amine;hydrochloride has a molecular weight of 426.13 g/mol, XLogP of 8.67, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenoxynonadecan-2-amine;hydrochloride is sourced from PubChem (CID 175368609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).