[4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate

C32H28N4O — CID 67722730

IUPAC[4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate
SMILESNC(c1ccc(-c2ccc(C(N)c3ccnc4ccccc34)cc2)cc1)c1ccnc2ccccc12.O
InChIInChI=1S/C32H26N4.H2O/c33-31(27-17-19-35-29-7-3-1-5-25(27)29)23-13-9-21(10-14-23)22-11-15-24(16-12-22)32(34)28-18-20-36-30-8-4-2-6-26(28)30;/h1-20,31-32H,33-34H2;1H2
InChIKeyZADFPSRESBWZEF-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.72
Rot. Bonds5

About [4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate

[4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate (PubChem CID 67722730) has the molecular formula C32H28N4O and a molecular weight of 484.60 g/mol. Its IUPAC name is [4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate.

Molecular Properties

Compound Name[4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate
PubChem CID67722730
Molecular FormulaC32H28N4O
Molecular Weight484.60 g/mol
Exact Mass484.23
IUPAC Name[4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate
SMILESNC(c1ccc(-c2ccc(C(N)c3ccnc4ccccc34)cc2)cc1)c1ccnc2ccccc12.O
InChIInChI=1S/C32H26N4.H2O/c33-31(27-17-19-35-29-7-3-1-5-25(27)29)23-13-9-21(10-14-23)22-11-15-24(16-12-22)32(34)28-18-20-36-30-8-4-2-6-26(28)30;/h1-20,31-32H,33-34H2;1H2
InChIKeyZADFPSRESBWZEF-UHFFFAOYSA-N
XLogP5.72
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-quinolin-4-ylmethanamine
CID 105076501
[3-[amino(quinolin-4-yl)methyl]phenyl]-quinolin-4-ylmethanamine
CID 67722769
(4-ethylphenyl)-quinolin-4-ylmethanamine
CID 105121771
(4-propylphenyl)-quinolin-4-ylmethanamine
CID 105144415
(2-chlorophenyl)-quinolin-4-ylmethanamine
CID 105099870
(5-methyl-3-pyridinyl)-quinolin-4-ylmethanamine
CID 105173960
(1R)-1-quinolin-4-ylprop-2-en-1-amine;hydrochloride
CID 171216982
1-quinolin-4-ylethanamine;dihydrochloride
CID 69169049
(2,3-dichlorophenyl)-quinolin-4-ylmethanamine
CID 105141880
(3-fluoro-4-pyridinyl)-quinolin-4-ylmethanamine
CID 105182016
(1S)-1-quinolin-4-ylpropan-1-amine;hydrochloride
CID 171236618
phenyl-[7-(4-quinolin-4-ylphenyl)naphthalen-2-yl]methanamine
CID 142425021

Frequently Asked Questions

What is the IUPAC name of [4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate?
The IUPAC name of [4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate (CID 67722730) is [4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate.
What is the SMILES notation for [4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate?
The canonical SMILES for [4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate is NC(c1ccc(-c2ccc(C(N)c3ccnc4ccccc34)cc2)cc1)c1ccnc2ccccc12.O.
What is the InChIKey of [4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate?
The InChIKey is ZADFPSRESBWZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4.H2O/c33-31(27-17-19-35-29-7-3-1-5-25(27)29)23-13-9-21(10-14-23)22-11-15-24(16-12-22)32(34)28-18-20-36-30-8-4-2-6-26(28)30;/h1-20,31-32H,33-34H2;1H2.
What are the key properties of [4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate?
[4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate has a molecular weight of 484.60 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate is sourced from PubChem (CID 67722730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).