3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride

C20H24Cl3N3O — CID 158843016

IUPAC3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride
SMILESCC(C)(NCc1cccc(O)c1)C(N)c1ccnc2cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C20H22ClN3O.2ClH/c1-20(2,24-12-13-4-3-5-15(25)10-13)19(22)17-8-9-23-18-11-14(21)6-7-16(17)18;;/h3-11,19,24-25H,12,22H2,1-2H3;2*1H
InChIKeyOQCMKYYTVLGHQC-UHFFFAOYSA-N
MW428.79 g/mol
LogP5.01
Rot. Bonds5

About 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride

3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride (PubChem CID 158843016) has the molecular formula C20H24Cl3N3O and a molecular weight of 428.79 g/mol. Its IUPAC name is 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride
PubChem CID158843016
Molecular FormulaC20H24Cl3N3O
Molecular Weight428.79 g/mol
Exact Mass427.10
IUPAC Name3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride
SMILESCC(C)(NCc1cccc(O)c1)C(N)c1ccnc2cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C20H22ClN3O.2ClH/c1-20(2,24-12-13-4-3-5-15(25)10-13)19(22)17-8-9-23-18-11-14(21)6-7-16(17)18;;/h3-11,19,24-25H,12,22H2,1-2H3;2*1H
InChIKeyOQCMKYYTVLGHQC-UHFFFAOYSA-N
XLogP5.01
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride with MolForge

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Related Compounds

2-N-[(4-chlorophenyl)methyl]-1-(7-chloroquinolin-4-yl)-2-methylpropane-1,2-diamine
CID 158260964
1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine
CID 157296534
2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride
CID 172800506
1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride
CID 158200125
1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 57307838
1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine
CID 57189647
3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride
CID 67620275
3-[(5-chloro-2-ethoxyanilino)methyl]phenol
CID 54865545
2-N-benzyl-1-N-(7-chloroquinolin-4-yl)-2-methylpropane-1,2-diamine
CID 11681637
3-[(7-chloroquinolin-4-yl)amino]phenol;hydrochloride
CID 24884898
N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine
CID 18933497
3-[(7-chloroquinolin-4-yl)amino]phenol
CID 15654508

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride?
The IUPAC name of 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride (CID 158843016) is 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride.
What is the SMILES notation for 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride?
The canonical SMILES for 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride is CC(C)(NCc1cccc(O)c1)C(N)c1ccnc2cc(Cl)ccc12.Cl.Cl.
What is the InChIKey of 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride?
The InChIKey is OQCMKYYTVLGHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O.2ClH/c1-20(2,24-12-13-4-3-5-15(25)10-13)19(22)17-8-9-23-18-11-14(21)6-7-16(17)18;;/h3-11,19,24-25H,12,22H2,1-2H3;2*1H.
What are the key properties of 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride?
3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride has a molecular weight of 428.79 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride is sourced from PubChem (CID 158843016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).