4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline

C14H22ClN — CID 79297990

IUPAC4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline
SMILESCC(C)C(Cl)C(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H22ClN/c1-10(2)14(15)11(3)12-6-8-13(9-7-12)16(4)5/h6-11,14H,1-5H3
InChIKeyCFVDUIRHROBKKJ-UHFFFAOYSA-N
MW239.79 g/mol
LogP4.12
Rot. Bonds4

About 4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline

4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline (PubChem CID 79297990) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline
PubChem CID79297990
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline
SMILESCC(C)C(Cl)C(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H22ClN/c1-10(2)14(15)11(3)12-6-8-13(9-7-12)16(4)5/h6-11,14H,1-5H3
InChIKeyCFVDUIRHROBKKJ-UHFFFAOYSA-N
XLogP4.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 54.12
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-(3-amino-4-methylpentan-2-yl)-N,N-dimethylaniline
CID 79299472
N,N-dimethyl-4-propan-2-ylaniline;methane
CID 161012849
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
4-[1-(4-chlorophenyl)ethyl]-N,N-dimethylaniline
CID 58923332
4-(1-amino-2-methylpropyl)-N,N-dimethylaniline;ethane
CID 142883586
4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline
CID 82215480
4-[3-[4-(dimethylamino)phenyl]butan-2-yl]-N,N-dimethylaniline
CID 101124306
1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
CID 82161718
bis[4-(dimethylamino)phenyl]methylazanium chloride
CID 146471304
4-(1-aminopropan-2-yl)-N,N-dimethylaniline
CID 60965190
2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline (CID 79297990) is 4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline is CC(C)C(Cl)C(C)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline?
The InChIKey is CFVDUIRHROBKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-10(2)14(15)11(3)12-6-8-13(9-7-12)16(4)5/h6-11,14H,1-5H3.
What are the key properties of 4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline?
4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline has a molecular weight of 239.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 79297990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).