N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C13H16Cl2N4 — CID 107451689

IUPACN-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnnn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N4/c1-9(2)6-16-7-10-8-17-18-19(10)13-11(14)4-3-5-12(13)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyKMFKDPFBGSJHCQ-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.32
Rot. Bonds5

About N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107451689) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.21 g/mol. Its IUPAC name is N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107451689
Molecular FormulaC13H16Cl2N4
Molecular Weight299.21 g/mol
Exact Mass298.08
IUPAC NameN-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnnn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N4/c1-9(2)6-16-7-10-8-17-18-19(10)13-11(14)4-3-5-12(13)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyKMFKDPFBGSJHCQ-UHFFFAOYSA-N
XLogP3.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451294
N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107581582
N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451095
2-methyl-N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451591
N-[[3-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451411
2-methyl-N-[(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 114687773
N-[[3-(4-methoxy-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451473
4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile
CID 107451562
N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451670
N-[[3-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451264
8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613370
N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107618313

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107451689) is N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cnnn1-c1c(Cl)cccc1Cl.
What is the InChIKey of N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is KMFKDPFBGSJHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-9(2)6-16-7-10-8-17-18-19(10)13-11(14)4-3-5-12(13)15/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 299.21 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107451689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).