1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol

C32H40N6O — CID 100917591

IUPAC1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol
SMILESCc1cccc(CN(CCC(O)CN(Cc2cccc(C)n2)Cc2cccc(C)n2)Cc2cccc(C)n2)n1
InChIInChI=1S/C32H40N6O/c1-24-9-5-13-28(33-24)19-37(20-29-14-6-10-25(2)34-29)18-17-32(39)23-38(21-30-15-7-11-26(3)35-30)22-31-16-8-12-27(4)36-31/h5-16,32,39H,17-23H2,1-4H3
InChIKeyZIZLHWDUYMPGFE-UHFFFAOYSA-N
MW524.71 g/mol
LogP4.96
Rot. Bonds13

About 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol

1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol (PubChem CID 100917591) has the molecular formula C32H40N6O and a molecular weight of 524.71 g/mol. Its IUPAC name is 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol.

Molecular Properties

Compound Name1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol
PubChem CID100917591
Molecular FormulaC32H40N6O
Molecular Weight524.71 g/mol
Exact Mass524.33
IUPAC Name1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol
SMILESCc1cccc(CN(CCC(O)CN(Cc2cccc(C)n2)Cc2cccc(C)n2)Cc2cccc(C)n2)n1
InChIInChI=1S/C32H40N6O/c1-24-9-5-13-28(33-24)19-37(20-29-14-6-10-25(2)34-29)18-17-32(39)23-38(21-30-15-7-11-26(3)35-30)22-31-16-8-12-27(4)36-31/h5-16,32,39H,17-23H2,1-4H3
InChIKeyZIZLHWDUYMPGFE-UHFFFAOYSA-N
XLogP4.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol with MolForge

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Related Compounds

(2S)-1-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]propan-2-ol
CID 103935273
N,N'-dibenzyl-N,N'-bis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 102375752
N,N-bis[(6-methyl-2-pyridinyl)methyl]-2-propan-2-ylsulfanylethanamine
CID 101120359
acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc
CID 59987781
[6-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methanol
CID 102022866
2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanol
CID 78996621
N'-(2,2-difluoroethyl)-N'-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 107494419
N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 102022894
1-[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis[(6-methyl-2-pyridinyl)methyl]methanamine
CID 11607609
N-[(6-methyl-2-pyridinyl)methyl]-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine
CID 19046925
2-[(6-methyl-2-pyridinyl)methyl-propan-2-ylamino]ethanol
CID 79261151
2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide
CID 79267093

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol?
The IUPAC name of 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol (CID 100917591) is 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol.
What is the SMILES notation for 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol?
The canonical SMILES for 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol is Cc1cccc(CN(CCC(O)CN(Cc2cccc(C)n2)Cc2cccc(C)n2)Cc2cccc(C)n2)n1.
What is the InChIKey of 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol?
The InChIKey is ZIZLHWDUYMPGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O/c1-24-9-5-13-28(33-24)19-37(20-29-14-6-10-25(2)34-29)18-17-32(39)23-38(21-30-15-7-11-26(3)35-30)22-31-16-8-12-27(4)36-31/h5-16,32,39H,17-23H2,1-4H3.
What are the key properties of 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol?
1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol has a molecular weight of 524.71 g/mol, XLogP of 4.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol is sourced from PubChem (CID 100917591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).