2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride

C20H24Cl3N3O — CID 51071988

IUPAC2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
SMILESCC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl
InChIInChI=1S/C20H22ClN3O.2ClH/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18;;/h4-11,23,25H,12H2,1-3H3,(H,22,24);2*1H
InChIKeyUDVALKJFXQVZSI-UHFFFAOYSA-N
MW428.79 g/mol
LogP6.07
Rot. Bonds4

About 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride

2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride (PubChem CID 51071988) has the molecular formula C20H24Cl3N3O and a molecular weight of 428.79 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
PubChem CID51071988
Molecular FormulaC20H24Cl3N3O
Molecular Weight428.79 g/mol
Exact Mass427.10
IUPAC Name2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
SMILESCC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl
InChIInChI=1S/C20H22ClN3O.2ClH/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18;;/h4-11,23,25H,12H2,1-3H3,(H,22,24);2*1H
InChIKeyUDVALKJFXQVZSI-UHFFFAOYSA-N
XLogP6.07
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 44537303
3-[(7-chloroquinolin-4-yl)amino]phenol;hydrochloride
CID 24884898
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol
CID 135358665
3-[(7-chloroquinolin-4-yl)amino]phenol
CID 15654508
4-[(7-chloroquinolin-4-yl)amino]naphthalen-1-ol
CID 629366
7-chloro-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine;hydrochloride
CID 171931176
4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]benzoic acid
CID 24757093
7-chloro-N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572763
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride?
The IUPAC name of 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride (CID 51071988) is 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride?
The canonical SMILES for 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride is CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl.
What is the InChIKey of 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride?
The InChIKey is UDVALKJFXQVZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O.2ClH/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18;;/h4-11,23,25H,12H2,1-3H3,(H,22,24);2*1H.
What are the key properties of 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride?
2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride has a molecular weight of 428.79 g/mol, XLogP of 6.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride is sourced from PubChem (CID 51071988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).