2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol

C23H41NO — CID 69493299

IUPAC2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol
SMILESCCCCCCNCc1cc(CC(C)(C)C)c(O)c(CC(C)(C)C)c1
InChIInChI=1S/C23H41NO/c1-8-9-10-11-12-24-17-18-13-19(15-22(2,3)4)21(25)20(14-18)16-23(5,6)7/h13-14,24-25H,8-12,15-17H2,1-7H3
InChIKeyBHCVIUWMBVPSJW-UHFFFAOYSA-N
MW347.59 g/mol
LogP6.24
Rot. Bonds9

About 2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol

2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol (PubChem CID 69493299) has the molecular formula C23H41NO and a molecular weight of 347.59 g/mol. Its IUPAC name is 2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol
PubChem CID69493299
Molecular FormulaC23H41NO
Molecular Weight347.59 g/mol
Exact Mass347.32
IUPAC Name2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol
SMILESCCCCCCNCc1cc(CC(C)(C)C)c(O)c(CC(C)(C)C)c1
InChIInChI=1S/C23H41NO/c1-8-9-10-11-12-24-17-18-13-19(15-22(2,3)4)21(25)20(14-18)16-23(5,6)7/h13-14,24-25H,8-12,15-17H2,1-7H3
InChIKeyBHCVIUWMBVPSJW-UHFFFAOYSA-N
XLogP6.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 56.24
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

2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
4-[(nonadecylamino)methyl]phenol
CID 70039599
N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
CID 10592779
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
2-[(decylamino)methyl]-4,6-difluorophenol
CID 143926672
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115350279
N,N-ditert-butyl-4-[(hexylamino)methyl]aniline
CID 54404643
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
2-methoxy-4-[(nonylamino)methyl]phenol
CID 15788102
2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine
CID 87221384
2,4,6-triheptylphenol
CID 139692303

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol?
The IUPAC name of 2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol (CID 69493299) is 2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol.
What is the SMILES notation for 2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol?
The canonical SMILES for 2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol is CCCCCCNCc1cc(CC(C)(C)C)c(O)c(CC(C)(C)C)c1.
What is the InChIKey of 2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol?
The InChIKey is BHCVIUWMBVPSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO/c1-8-9-10-11-12-24-17-18-13-19(15-22(2,3)4)21(25)20(14-18)16-23(5,6)7/h13-14,24-25H,8-12,15-17H2,1-7H3.
What are the key properties of 2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol?
2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol has a molecular weight of 347.59 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol is sourced from PubChem (CID 69493299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).