N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine

C14H17Cl2N3 — CID 114854309

IUPACN-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1-n1cc(Cl)cn1
InChIInChI=1S/C14H17Cl2N3/c1-10(2)6-17-7-11-3-4-12(15)5-14(11)19-9-13(16)8-18-19/h3-5,8-10,17H,6-7H2,1-2H3
InChIKeyKGZKBDQFGXZQKG-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.92
Rot. Bonds5

About N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine

N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114854309) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID114854309
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC NameN-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1-n1cc(Cl)cn1
InChIInChI=1S/C14H17Cl2N3/c1-10(2)6-17-7-11-3-4-12(15)5-14(11)19-9-13(16)8-18-19/h3-5,8-10,17H,6-7H2,1-2H3
InChIKeyKGZKBDQFGXZQKG-UHFFFAOYSA-N
XLogP3.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]-N-methylmethanamine
CID 114854289
1-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-N-methylmethanamine
CID 114854301
N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114847720
[1-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]piperidin-4-yl]methanol
CID 114847856
N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 54910009
N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205876
N-[[4-(4-chloropyrazol-1-yl)-6-methyl-3-pyridinyl]methyl]ethanamine
CID 81254179
N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114847936
N-[(4-chloro-2-pyrazol-1-ylphenyl)methyl]ethanamine
CID 114854091
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one
CID 114851201
N-[[2-(4-bromopyrazol-1-yl)-4-chlorophenyl]methyl]cyclopropanamine
CID 114854335

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine (CID 114854309) is N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Cl)cc1-n1cc(Cl)cn1.
What is the InChIKey of N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is KGZKBDQFGXZQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c1-10(2)6-17-7-11-3-4-12(15)5-14(11)19-9-13(16)8-18-19/h3-5,8-10,17H,6-7H2,1-2H3.
What are the key properties of N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 298.22 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114854309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).