3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol

C16H24N4O — CID 111470752

IUPAC3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol
SMILESCc1cc(CNCC(C)(C)CCO)ccc1-n1cncn1
InChIInChI=1S/C16H24N4O/c1-13-8-14(9-17-10-16(2,3)6-7-21)4-5-15(13)20-12-18-11-19-20/h4-5,8,11-12,17,21H,6-7,9-10H2,1-3H3
InChIKeyGOMAMPKHCIDVDS-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.07
Rot. Bonds7

About 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol

3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol (PubChem CID 111470752) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol
PubChem CID111470752
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol
SMILESCc1cc(CNCC(C)(C)CCO)ccc1-n1cncn1
InChIInChI=1S/C16H24N4O/c1-13-8-14(9-17-10-16(2,3)6-7-21)4-5-15(13)20-12-18-11-19-20/h4-5,8,11-12,17,21H,6-7,9-10H2,1-3H3
InChIKeyGOMAMPKHCIDVDS-UHFFFAOYSA-N
XLogP2.07
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol with MolForge

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Related Compounds

1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-2-phenylpropan-2-ol
CID 111466866
4-methyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]pentan-1-ol
CID 111469214
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 86804409
(3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol
CID 111467278
3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol
CID 111467578
2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile
CID 86785873
5-fluoro-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyridin-2-amine
CID 75498235
1-[3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]propyl]piperidin-4-ol
CID 111466454
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 86782894
3,3-dimethyl-4-(pyrimidin-5-ylmethylamino)butan-1-ol
CID 103708150
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
5-[(4-bromo-3-methylphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897720

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol?
The IUPAC name of 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol (CID 111470752) is 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol is Cc1cc(CNCC(C)(C)CCO)ccc1-n1cncn1.
What is the InChIKey of 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol?
The InChIKey is GOMAMPKHCIDVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-13-8-14(9-17-10-16(2,3)6-7-21)4-5-15(13)20-12-18-11-19-20/h4-5,8,11-12,17,21H,6-7,9-10H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol?
3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol has a molecular weight of 288.39 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 111470752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).