3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol

C16H27N3O — CID 104534992

IUPAC3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol
SMILESCCCNc1cncc(NCC2(O)CCCC(C)C2)c1
InChIInChI=1S/C16H27N3O/c1-3-7-18-14-8-15(11-17-10-14)19-12-16(20)6-4-5-13(2)9-16/h8,10-11,13,18-20H,3-7,9,12H2,1-2H3
InChIKeyTYYGBLCDUPTSQN-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.26
Rot. Bonds6

About 3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol

3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol (PubChem CID 104534992) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol
PubChem CID104534992
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol
SMILESCCCNc1cncc(NCC2(O)CCCC(C)C2)c1
InChIInChI=1S/C16H27N3O/c1-3-7-18-14-8-15(11-17-10-14)19-12-16(20)6-4-5-13(2)9-16/h8,10-11,13,18-20H,3-7,9,12H2,1-2H3
InChIKeyTYYGBLCDUPTSQN-UHFFFAOYSA-N
XLogP3.26
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol (CID 104534992) is 3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol is CCCNc1cncc(NCC2(O)CCCC(C)C2)c1.
What is the InChIKey of 3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol?
The InChIKey is TYYGBLCDUPTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-7-18-14-8-15(11-17-10-14)19-12-16(20)6-4-5-13(2)9-16/h8,10-11,13,18-20H,3-7,9,12H2,1-2H3.
What are the key properties of 3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol?
3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol has a molecular weight of 277.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 104534992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).