1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol

C43H38N6O — CID 86080053

IUPAC1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol
SMILESOC(CN(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1)CN(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1
InChIInChI=1S/C43H38N6O/c50-39(29-48(25-35-21-17-31-9-1-5-13-40(31)44-35)26-36-22-18-32-10-2-6-14-41(32)45-36)30-49(27-37-23-19-33-11-3-7-15-42(33)46-37)28-38-24-20-34-12-4-8-16-43(34)47-38/h1-24,39,50H,25-30H2
InChIKeyVHWWFLPEGNQCJV-UHFFFAOYSA-N
MW654.82 g/mol
LogP7.94
Rot. Bonds12

About 1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol

1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol (PubChem CID 86080053) has the molecular formula C43H38N6O and a molecular weight of 654.82 g/mol. Its IUPAC name is 1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol
PubChem CID86080053
Molecular FormulaC43H38N6O
Molecular Weight654.82 g/mol
Exact Mass654.31
IUPAC Name1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol
SMILESOC(CN(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1)CN(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1
InChIInChI=1S/C43H38N6O/c50-39(29-48(25-35-21-17-31-9-1-5-13-40(31)44-35)26-36-22-18-32-10-2-6-14-41(32)45-36)30-49(27-37-23-19-33-11-3-7-15-42(33)46-37)28-38-24-20-34-12-4-8-16-43(34)47-38/h1-24,39,50H,25-30H2
InChIKeyVHWWFLPEGNQCJV-UHFFFAOYSA-N
XLogP7.94
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N'-diethyl-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine
CID 101381014
1-phenyl-N,N-bis(quinolin-2-ylmethyl)methanamine
CID 86023570
N-[[3,5-bis[[bis(quinolin-2-ylmethyl)amino]methyl]-2,4,6-trimethylphenyl]methyl]-1-quinolin-2-yl-N-(quinolin-2-ylmethyl)methanamine
CID 139172571
cadmium(2+);chloroform;N,N,N',N'-tetrakis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate
CID 139160361
N-propan-2-yl-N-(quinolin-2-ylmethyl)propan-2-amine
CID 20687195
N-(2-bromoethyl)-2,2,2-trifluoro-N-(quinolin-2-ylmethyl)ethanamine
CID 107488634
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]ethyl]amino]acetic acid
CID 134338360
2-[prop-2-enyl(quinolin-2-ylmethyl)amino]acetic acid
CID 79277558
2-[ethyl(quinolin-2-ylmethyl)amino]-N'-hydroxyethanimidamide
CID 76928803
2-[pentan-3-yl(quinolin-2-ylmethyl)amino]ethanol
CID 62016642
N-methyl-N-(quinolin-2-ylmethyl)propan-1-amine
CID 138692452
(1R)-1-phenyl-2-quinolin-2-ylethanol
CID 92849987

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol (CID 86080053) is 1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol is OC(CN(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1)CN(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1.
What is the InChIKey of 1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol?
The InChIKey is VHWWFLPEGNQCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6O/c50-39(29-48(25-35-21-17-31-9-1-5-13-40(31)44-35)26-36-22-18-32-10-2-6-14-41(32)45-36)30-49(27-37-23-19-33-11-3-7-15-42(33)46-37)28-38-24-20-34-12-4-8-16-43(34)47-38/h1-24,39,50H,25-30H2.
What are the key properties of 1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol?
1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol has a molecular weight of 654.82 g/mol, XLogP of 7.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[bis(quinolin-2-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 86080053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).