N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine

C29H32BrN3O2 — CID 59766838

IUPACN'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
SMILESCOc1cccc(CN(CCN(C)C)C(c2ccccc2)c2cc3cc(Br)ccc3nc2OC)c1
InChIInChI=1S/C29H32BrN3O2/c1-32(2)15-16-33(20-21-9-8-12-25(17-21)34-3)28(22-10-6-5-7-11-22)26-19-23-18-24(30)13-14-27(23)31-29(26)35-4/h5-14,17-19,28H,15-16,20H2,1-4H3
InChIKeyNHHRQFDVISKIPA-UHFFFAOYSA-N
MW534.50 g/mol
LogP6.17
Rot. Bonds10

About N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine

N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine (PubChem CID 59766838) has the molecular formula C29H32BrN3O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
PubChem CID59766838
Molecular FormulaC29H32BrN3O2
Molecular Weight534.50 g/mol
Exact Mass533.17
IUPAC NameN'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
SMILESCOc1cccc(CN(CCN(C)C)C(c2ccccc2)c2cc3cc(Br)ccc3nc2OC)c1
InChIInChI=1S/C29H32BrN3O2/c1-32(2)15-16-33(20-21-9-8-12-25(17-21)34-3)28(22-10-6-5-7-11-22)26-19-23-18-24(30)13-14-27(23)31-29(26)35-4/h5-14,17-19,28H,15-16,20H2,1-4H3
InChIKeyNHHRQFDVISKIPA-UHFFFAOYSA-N
XLogP6.17
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(diethylamino)propanamide
CID 72548025
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
CID 59200518
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide
CID 141408684
(1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 127026044
N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 141302852
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
CID 143687575
1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one
CID 59239951
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
CID 130406914
(3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol
CID 139186270
2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
CID 59200523
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
CID 130406759

Frequently Asked Questions

What is the IUPAC name of N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine (CID 59766838) is N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine is COc1cccc(CN(CCN(C)C)C(c2ccccc2)c2cc3cc(Br)ccc3nc2OC)c1.
What is the InChIKey of N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine?
The InChIKey is NHHRQFDVISKIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O2/c1-32(2)15-16-33(20-21-9-8-12-25(17-21)34-3)28(22-10-6-5-7-11-22)26-19-23-18-24(30)13-14-27(23)31-29(26)35-4/h5-14,17-19,28H,15-16,20H2,1-4H3.
What are the key properties of N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine?
N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine has a molecular weight of 534.50 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 59766838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).