N-(2-chloroethyl)-2-propan-2-ylaniline

C11H16ClN — CID 82112244

IUPACN-(2-chloroethyl)-2-propan-2-ylaniline
SMILESCC(C)c1ccccc1NCCCl
InChIInChI=1S/C11H16ClN/c1-9(2)10-5-3-4-6-11(10)13-8-7-12/h3-6,9,13H,7-8H2,1-2H3
InChIKeyQALJYGDSWMBVOM-UHFFFAOYSA-N
MW197.71 g/mol
LogP3.46
Rot. Bonds4

About N-(2-chloroethyl)-2-propan-2-ylaniline

N-(2-chloroethyl)-2-propan-2-ylaniline (PubChem CID 82112244) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-propan-2-ylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-propan-2-ylaniline
PubChem CID82112244
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC NameN-(2-chloroethyl)-2-propan-2-ylaniline
SMILESCC(C)c1ccccc1NCCCl
InChIInChI=1S/C11H16ClN/c1-9(2)10-5-3-4-6-11(10)13-8-7-12/h3-6,9,13H,7-8H2,1-2H3
InChIKeyQALJYGDSWMBVOM-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(2-propan-2-ylphenyl)ethane-1,2-diamine;hydrochloride
CID 158304754
2-(2-propan-2-ylanilino)ethanol
CID 28574084
N-pentyl-2-propan-2-ylaniline
CID 29268175
N-(4-chlorophenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
CID 54805498
4-(2-propan-2-ylanilino)butan-1-ol
CID 54803429
N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
CID 54807478
N-benzyl-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
CID 54806994
N-(2-phenoxyethyl)-2-propan-2-ylaniline
CID 39357817
N-(2,3-dimethylbutyl)-2-propan-2-ylaniline
CID 150228795
N-methyl-3-(2-propan-2-ylanilino)propanamide
CID 62325491
methyl 3-(2-propan-2-ylanilino)propanoate
CID 43365367
2-methyl-1-(2-propan-2-ylanilino)propan-2-ol
CID 39241882

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-propan-2-ylaniline?
The IUPAC name of N-(2-chloroethyl)-2-propan-2-ylaniline (CID 82112244) is N-(2-chloroethyl)-2-propan-2-ylaniline.
What is the SMILES notation for N-(2-chloroethyl)-2-propan-2-ylaniline?
The canonical SMILES for N-(2-chloroethyl)-2-propan-2-ylaniline is CC(C)c1ccccc1NCCCl.
What is the InChIKey of N-(2-chloroethyl)-2-propan-2-ylaniline?
The InChIKey is QALJYGDSWMBVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN/c1-9(2)10-5-3-4-6-11(10)13-8-7-12/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-2-propan-2-ylaniline?
N-(2-chloroethyl)-2-propan-2-ylaniline has a molecular weight of 197.71 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-propan-2-ylaniline is sourced from PubChem (CID 82112244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).