4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline

C14H22ClN — CID 63540964

IUPAC4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline
SMILESCCN(CC(C)C)c1ccc(CCl)c(C)c1
InChIInChI=1S/C14H22ClN/c1-5-16(10-11(2)3)14-7-6-13(9-15)12(4)8-14/h6-8,11H,5,9-10H2,1-4H3
InChIKeyNSMMQDUOTDIGOL-UHFFFAOYSA-N
MW239.79 g/mol
LogP4.22
Rot. Bonds5

About 4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline

4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline (PubChem CID 63540964) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline
PubChem CID63540964
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline
SMILESCCN(CC(C)C)c1ccc(CCl)c(C)c1
InChIInChI=1S/C14H22ClN/c1-5-16(10-11(2)3)14-7-6-13(9-15)12(4)8-14/h6-8,11H,5,9-10H2,1-4H3
InChIKeyNSMMQDUOTDIGOL-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 54.22
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-(2-aminopropyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline
CID 55236601
4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline
CID 62129296
N-ethyl-3-methyl-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]aniline
CID 62134843
4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline
CID 107084418
4-(chloromethyl)-N,N,3-trimethylaniline
CID 62130656
4-(aminomethyl)-N-ethyl-3-fluoro-N-(2-methylpropyl)aniline
CID 115366683
3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile
CID 62130145
4-[[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 86063425
5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
CID 114846444
5-(chloromethyl)-N-ethyl-2-methyl-N-(2-methylpropyl)pyridin-4-amine
CID 81233598
4-(chloromethyl)-N-cyclopentyl-N-ethyl-3-methylaniline
CID 55222345
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-(2-methylpropyl)aniline?
The IUPAC name of 4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline (CID 63540964) is 4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline is CCN(CC(C)C)c1ccc(CCl)c(C)c1.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline?
The InChIKey is NSMMQDUOTDIGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-5-16(10-11(2)3)14-7-6-13(9-15)12(4)8-14/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline?
4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline has a molecular weight of 239.79 g/mol, XLogP of 4.22, 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-(2-methylpropyl)aniline is sourced from PubChem (CID 63540964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).