4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline

C14H23ClN2 — CID 78935962

IUPAC4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1ccc([C@H](C)N)cc1Cl
InChIInChI=1S/C14H23ClN2/c1-5-10(2)9-17(4)14-7-6-12(11(3)16)8-13(14)15/h6-8,10-11H,5,9,16H2,1-4H3/t10?,11-/m0/s1
InChIKeyKBKXFWYCGXOKAD-DTIOYNMSSA-N
MW254.81 g/mol
LogP3.84
Rot. Bonds5

About 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline

4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline (PubChem CID 78935962) has the molecular formula C14H23ClN2 and a molecular weight of 254.81 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline
PubChem CID78935962
Molecular FormulaC14H23ClN2
Molecular Weight254.81 g/mol
Exact Mass254.15
IUPAC Name4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1ccc([C@H](C)N)cc1Cl
InChIInChI=1S/C14H23ClN2/c1-5-10(2)9-17(4)14-7-6-12(11(3)16)8-13(14)15/h6-8,10-11H,5,9,16H2,1-4H3/t10?,11-/m0/s1
InChIKeyKBKXFWYCGXOKAD-DTIOYNMSSA-N
XLogP3.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.81
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylbutyl)aniline
CID 79477437
4-[(1R)-1-aminoethyl]-N-butyl-2-chloro-N-methylaniline
CID 63368308
N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 78948201
4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylbutyl)aniline
CID 81166065
4-[(1R)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 63982369
4-[(1R)-1-aminoethyl]-N-benzyl-2-chloro-N-methylaniline
CID 63368307
4-[(1R)-1-aminoethyl]-2-chloro-N-methyl-N-(4-methylpentan-2-yl)aniline
CID 78935650
4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline
CID 114237199
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-propan-2-yl-N-propylaniline
CID 55190463

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline (CID 78935962) is 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline is CCC(C)CN(C)c1ccc([C@H](C)N)cc1Cl.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline?
The InChIKey is KBKXFWYCGXOKAD-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H23ClN2/c1-5-10(2)9-17(4)14-7-6-12(11(3)16)8-13(14)15/h6-8,10-11H,5,9,16H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline?
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline has a molecular weight of 254.81 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline is sourced from PubChem (CID 78935962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).