4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline

C14H21ClN2 — CID 55189059

IUPAC4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline
SMILESC=C(C)CN(CC)c1ccc([C@@H](C)N)cc1Cl
InChIInChI=1S/C14H21ClN2/c1-5-17(9-10(2)3)14-7-6-12(11(4)16)8-13(14)15/h6-8,11H,2,5,9,16H2,1,3-4H3/t11-/m1/s1
InChIKeyLQZXZGJYNPXDQQ-LLVKDONJSA-N
MW252.79 g/mol
LogP3.76
Rot. Bonds5

About 4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline

4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline (PubChem CID 55189059) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline
PubChem CID55189059
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline
SMILESC=C(C)CN(CC)c1ccc([C@@H](C)N)cc1Cl
InChIInChI=1S/C14H21ClN2/c1-5-17(9-10(2)3)14-7-6-12(11(4)16)8-13(14)15/h6-8,11H,2,5,9,16H2,1,3-4H3/t11-/m1/s1
InChIKeyLQZXZGJYNPXDQQ-LLVKDONJSA-N
XLogP3.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline?
The IUPAC name of 4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline (CID 55189059) is 4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline is C=C(C)CN(CC)c1ccc([C@@H](C)N)cc1Cl.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline?
The InChIKey is LQZXZGJYNPXDQQ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-5-17(9-10(2)3)14-7-6-12(11(4)16)8-13(14)15/h6-8,11H,2,5,9,16H2,1,3-4H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline?
4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline has a molecular weight of 252.79 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline is sourced from PubChem (CID 55189059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).