4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline

C14H21Cl2N — CID 114846541

IUPAC4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCC(C)CN(c1ccc(Cl)cc1CCl)C(C)C
InChIInChI=1S/C14H21Cl2N/c1-10(2)9-17(11(3)4)14-6-5-13(16)7-12(14)8-15/h5-7,10-11H,8-9H2,1-4H3
InChIKeyTVOLBUKPTBBNBK-UHFFFAOYSA-N
MW274.24 g/mol
LogP4.95
Rot. Bonds5

About 4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline

4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline (PubChem CID 114846541) has the molecular formula C14H21Cl2N and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
PubChem CID114846541
Molecular FormulaC14H21Cl2N
Molecular Weight274.24 g/mol
Exact Mass273.11
IUPAC Name4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCC(C)CN(c1ccc(Cl)cc1CCl)C(C)C
InChIInChI=1S/C14H21Cl2N/c1-10(2)9-17(11(3)4)14-6-5-13(16)7-12(14)8-15/h5-7,10-11H,8-9H2,1-4H3
InChIKeyTVOLBUKPTBBNBK-UHFFFAOYSA-N
XLogP4.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849963
4-chloro-2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 114846318
5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
CID 114846444
5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63541934
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
5-chloro-4-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylpyridin-2-amine
CID 114920954
5-(chloromethyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylpyridin-4-amine
CID 81235646
2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
CID 107080090
4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide
CID 63094351
2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 79483553
5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849967
2-(2-aminoethyl)-4-chloro-N-methyl-N-(2-methylpropyl)aniline
CID 114860497

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline?
The IUPAC name of 4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline (CID 114846541) is 4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline?
The canonical SMILES for 4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline is CC(C)CN(c1ccc(Cl)cc1CCl)C(C)C.
What is the InChIKey of 4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline?
The InChIKey is TVOLBUKPTBBNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N/c1-10(2)9-17(11(3)4)14-6-5-13(16)7-12(14)8-15/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of 4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline?
4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline has a molecular weight of 274.24 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline is sourced from PubChem (CID 114846541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).