3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol

C15H25ClN2O — CID 78959538

IUPAC3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
SMILESCC(C)N(CCNCc1c(O)cccc1Cl)C(C)C
InChIInChI=1S/C15H25ClN2O/c1-11(2)18(12(3)4)9-8-17-10-13-14(16)6-5-7-15(13)19/h5-7,11-12,17,19H,8-10H2,1-4H3
InChIKeyYTYPSNIRNSFQIN-UHFFFAOYSA-N
MW284.83 g/mol
LogP3.25
Rot. Bonds7

About 3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol

3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol (PubChem CID 78959538) has the molecular formula C15H25ClN2O and a molecular weight of 284.83 g/mol. Its IUPAC name is 3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
PubChem CID78959538
Molecular FormulaC15H25ClN2O
Molecular Weight284.83 g/mol
Exact Mass284.17
IUPAC Name3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
SMILESCC(C)N(CCNCc1c(O)cccc1Cl)C(C)C
InChIInChI=1S/C15H25ClN2O/c1-11(2)18(12(3)4)9-8-17-10-13-14(16)6-5-7-15(13)19/h5-7,11-12,17,19H,8-10H2,1-4H3
InChIKeyYTYPSNIRNSFQIN-UHFFFAOYSA-N
XLogP3.25
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
1-[[2-[di(propan-2-yl)amino]ethylamino]methyl]naphthalen-2-ol
CID 43824878
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632524
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CID 113235534
(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
CID 96500104
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol
CID 115866682
3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
CID 115699232
3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide
CID 113409648

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol (CID 78959538) is 3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol is CC(C)N(CCNCc1c(O)cccc1Cl)C(C)C.
What is the InChIKey of 3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol?
The InChIKey is YTYPSNIRNSFQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O/c1-11(2)18(12(3)4)9-8-17-10-13-14(16)6-5-7-15(13)19/h5-7,11-12,17,19H,8-10H2,1-4H3.
What are the key properties of 3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol?
3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol has a molecular weight of 284.83 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol is sourced from PubChem (CID 78959538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).