N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline

C12H18ClN — CID 115262883

IUPACN-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline
SMILESCc1ccc(C(C)C)cc1N(C)CCl
InChIInChI=1S/C12H18ClN/c1-9(2)11-6-5-10(3)12(7-11)14(4)8-13/h5-7,9H,8H2,1-4H3
InChIKeyHIWSNLDIWBBAEA-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.75
Rot. Bonds3

About N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline

N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline (PubChem CID 115262883) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline.

Molecular Properties

Compound NameN-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline
PubChem CID115262883
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC NameN-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline
SMILESCc1ccc(C(C)C)cc1N(C)CCl
InChIInChI=1S/C12H18ClN/c1-9(2)11-6-5-10(3)12(7-11)14(4)8-13/h5-7,9H,8H2,1-4H3
InChIKeyHIWSNLDIWBBAEA-UHFFFAOYSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(N,2-dimethyl-5-propan-2-ylanilino)acetonitrile
CID 115130881
2-chloro-N-methyl-N-(2-methyl-5-propan-2-ylphenyl)acetamide
CID 115161925
1-N,4-dimethyl-1-N-(2-methyl-5-propan-2-ylphenyl)pentane-1,4-diamine
CID 115205259
[1-[(N,2-dimethyl-5-propan-2-ylanilino)methyl]cyclopropyl]methanol
CID 115243384
N-cyclopropyl-N'-methyl-N'-(2-methyl-5-propan-2-ylphenyl)ethane-1,2-diamine
CID 115206884
methyl-(2-methyl-5-propan-2-ylphenyl)cyanamide
CID 117043228
N,2-dimethyl-N-(morpholin-2-ylmethyl)-5-propan-2-ylaniline
CID 115237568
3-amino-N-methyl-N-(2-methyl-5-propan-2-ylphenyl)butanamide
CID 115154101
N-methyl-N-(2-methyl-5-propan-2-ylphenyl)-4-oxopentanamide
CID 115176806
3-amino-N,2-dimethyl-N-(2-methyl-5-propan-2-ylphenyl)propanamide
CID 115153583
3-amino-2-hydroxy-N-methyl-N-(2-methyl-5-propan-2-ylphenyl)propanamide
CID 115180425
2-amino-3-hydroxy-N-methyl-N-(2-methyl-5-propan-2-ylphenyl)propanamide
CID 115179748

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline?
The IUPAC name of N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline (CID 115262883) is N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline.
What is the SMILES notation for N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline?
The canonical SMILES for N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline is Cc1ccc(C(C)C)cc1N(C)CCl.
What is the InChIKey of N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline?
The InChIKey is HIWSNLDIWBBAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-9(2)11-6-5-10(3)12(7-11)14(4)8-13/h5-7,9H,8H2,1-4H3.
What are the key properties of N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline?
N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline has a molecular weight of 211.74 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-N,2-dimethyl-5-propan-2-ylaniline is sourced from PubChem (CID 115262883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).