4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride

C12H23Cl3N2O — CID 3057518

IUPAC4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride
SMILESCN(C)c1ccc(CC(C)(C)N)c(Cl)c1.Cl.Cl.O
InChIInChI=1S/C12H19ClN2.2ClH.H2O/c1-12(2,14)8-9-5-6-10(15(3)4)7-11(9)13;;;/h5-7H,8,14H2,1-4H3;2*1H;1H2
InChIKeyMDAWVMUNHMQABP-UHFFFAOYSA-N
MW317.69 g/mol
LogP2.70
Rot. Bonds3

About 4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride

4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride (PubChem CID 3057518) has the molecular formula C12H23Cl3N2O and a molecular weight of 317.69 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride.

Molecular Properties

Compound Name4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride
PubChem CID3057518
Molecular FormulaC12H23Cl3N2O
Molecular Weight317.69 g/mol
Exact Mass316.09
IUPAC Name4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride
SMILESCN(C)c1ccc(CC(C)(C)N)c(Cl)c1.Cl.Cl.O
InChIInChI=1S/C12H19ClN2.2ClH.H2O/c1-12(2,14)8-9-5-6-10(15(3)4)7-11(9)13;;;/h5-7H,8,14H2,1-4H3;2*1H;1H2
InChIKeyMDAWVMUNHMQABP-UHFFFAOYSA-N
XLogP2.70
TPSA60.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride?
The IUPAC name of 4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride (CID 3057518) is 4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride.
What is the SMILES notation for 4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride?
The canonical SMILES for 4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride is CN(C)c1ccc(CC(C)(C)N)c(Cl)c1.Cl.Cl.O.
What is the InChIKey of 4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride?
The InChIKey is MDAWVMUNHMQABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2.2ClH.H2O/c1-12(2,14)8-9-5-6-10(15(3)4)7-11(9)13;;;/h5-7H,8,14H2,1-4H3;2*1H;1H2.
What are the key properties of 4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride?
4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride has a molecular weight of 317.69 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline;hydrate;dihydrochloride is sourced from PubChem (CID 3057518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).