4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline

C13H20ClN — CID 62129296

IUPAC4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline
SMILESCCCN(CC)c1ccc(CCl)c(C)c1
InChIInChI=1S/C13H20ClN/c1-4-8-15(5-2)13-7-6-12(10-14)11(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyGWHIEVRDLUMMSG-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.97
Rot. Bonds5

About 4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline

4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline (PubChem CID 62129296) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline
PubChem CID62129296
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline
SMILESCCCN(CC)c1ccc(CCl)c(C)c1
InChIInChI=1S/C13H20ClN/c1-4-8-15(5-2)13-7-6-12(10-14)11(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyGWHIEVRDLUMMSG-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline
CID 63540964
4-[(tert-butylamino)methyl]-N-ethyl-3-methyl-N-propylaniline
CID 62135693
4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline
CID 145098744
4-(chloromethyl)-N,N,3-trimethylaniline
CID 62130656
3-[(dimethylamino)methyl]-N-ethyl-4-methyl-N-propylaniline
CID 143655102
4-[[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 86063425
N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline
CID 55039009
4-(2-aminobutyl)-3-methyl-N,N-dipropylaniline
CID 63786915
4-(chloromethyl)-N-cyclopentyl-N-ethyl-3-methylaniline
CID 55222345
4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine
CID 145098743
2-[3-methyl-N-propyl-4-(propylaminomethyl)anilino]ethanol
CID 62135723
4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline
CID 82951076

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline?
The IUPAC name of 4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline (CID 62129296) is 4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline is CCCN(CC)c1ccc(CCl)c(C)c1.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline?
The InChIKey is GWHIEVRDLUMMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-4-8-15(5-2)13-7-6-12(10-14)11(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline?
4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline has a molecular weight of 225.76 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline is sourced from PubChem (CID 62129296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).