N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine

C13H22ClN3 — CID 78948201

IUPACN'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC[C@@H](N)c1ccc(N(C)CCN(C)C)c(Cl)c1
InChIInChI=1S/C13H22ClN3/c1-10(15)11-5-6-13(12(14)9-11)17(4)8-7-16(2)3/h5-6,9-10H,7-8,15H2,1-4H3/t10-/m1/s1
InChIKeyBTUKRVGNQYJKKZ-SNVBAGLBSA-N
MW255.79 g/mol
LogP2.36
Rot. Bonds5

About N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 78948201) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID78948201
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC NameN'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC[C@@H](N)c1ccc(N(C)CCN(C)C)c(Cl)c1
InChIInChI=1S/C13H22ClN3/c1-10(15)11-5-6-13(12(14)9-11)17(4)8-7-16(2)3/h5-6,9-10H,7-8,15H2,1-4H3/t10-/m1/s1
InChIKeyBTUKRVGNQYJKKZ-SNVBAGLBSA-N
XLogP2.36
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-aminoethyl]-N-butyl-2-chloro-N-methylaniline
CID 63368308
4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline
CID 114237199
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline
CID 78935962
N'-[4-(2-aminopropyl)-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 81165775
4-[(1R)-1-aminoethyl]-N-benzyl-2-chloro-N-methylaniline
CID 63368307
4-[(1R)-1-aminoethyl]-2-chloro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 63369536
4-[(1R)-1-aminoethyl]-2-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 63532385
4-(1-aminoethyl)-N,N-dibutyl-2-chloroaniline
CID 63532066
4-[(1R)-1-aminoethyl]-2-chloro-N-methyl-N-(4-methylpentan-2-yl)aniline
CID 78935650
4-[(1R)-1-aminoethyl]-2-chloro-N-propan-2-yl-N-propylaniline
CID 55190463
1-[[4-[(1R)-1-aminoethyl]-2-chloro-N-methylanilino]methyl]cyclopentan-1-ol
CID 104985405
N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63694558

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 78948201) is N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine is C[C@@H](N)c1ccc(N(C)CCN(C)C)c(Cl)c1.
What is the InChIKey of N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is BTUKRVGNQYJKKZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-10(15)11-5-6-13(12(14)9-11)17(4)8-7-16(2)3/h5-6,9-10H,7-8,15H2,1-4H3/t10-/m1/s1.
What are the key properties of N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 255.79 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 78948201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).