4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride

C19H21Cl2N3O — CID 44537303

IUPAC4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
SMILESCC(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
InChIInChI=1S/C19H20ClN3O.ClH/c1-12(2)22-11-13-9-15(4-6-19(13)24)23-17-7-8-21-18-10-14(20)3-5-16(17)18;/h3-10,12,22,24H,11H2,1-2H3,(H,21,23);1H
InChIKeyUHVCTWIVWJECTQ-UHFFFAOYSA-N
MW378.30 g/mol
LogP5.26
Rot. Bonds5

About 4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride

4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride (PubChem CID 44537303) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
PubChem CID44537303
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
SMILESCC(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
InChIInChI=1S/C19H20ClN3O.ClH/c1-12(2)22-11-13-9-15(4-6-19(13)24)23-17-7-8-21-18-10-14(20)3-5-16(17)18;/h3-10,12,22,24H,11H2,1-2H3,(H,21,23);1H
InChIKeyUHVCTWIVWJECTQ-UHFFFAOYSA-N
XLogP5.26
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.30
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol
CID 135358665
4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
CID 51071988
4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol
CID 135358668
4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
CID 3061378
3-[(7-chloroquinolin-4-yl)amino]phenol;hydrochloride
CID 24884898
4-[(7-chloroquinolin-4-yl)amino]naphthalen-1-ol
CID 629366
3-[(7-chloroquinolin-4-yl)amino]phenol
CID 15654508
7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
7-chloro-N-[4-chloro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572182
4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
CID 162520037
1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea
CID 44613083

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride (CID 44537303) is 4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride is CC(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride?
The InChIKey is UHVCTWIVWJECTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O.ClH/c1-12(2)22-11-13-9-15(4-6-19(13)24)23-17-7-8-21-18-10-14(20)3-5-16(17)18;/h3-10,12,22,24H,11H2,1-2H3,(H,21,23);1H.
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride?
4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride has a molecular weight of 378.30 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 44537303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).