4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline

C13H20ClN — CID 65025573

IUPAC4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline
SMILESCC(C)(C)CCNc1ccc(CCl)cc1
InChIInChI=1S/C13H20ClN/c1-13(2,3)8-9-15-12-6-4-11(10-14)5-7-12/h4-7,15H,8-10H2,1-3H3
InChIKeyHEIDZCSYJDRJPF-UHFFFAOYSA-N
MW225.76 g/mol
LogP4.27
Rot. Bonds4

About 4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline

4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline (PubChem CID 65025573) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline
PubChem CID65025573
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline
SMILESCC(C)(C)CCNc1ccc(CCl)cc1
InChIInChI=1S/C13H20ClN/c1-13(2,3)8-9-15-12-6-4-11(10-14)5-7-12/h4-7,15H,8-10H2,1-3H3
InChIKeyHEIDZCSYJDRJPF-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 54.27
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

4-chloro-N-(3,3-dimethylbutyl)aniline
CID 63422383
N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521723
N-(3,3-dimethylbutyl)-4-pentylaniline
CID 63421581
4-(chloromethyl)-N-hexylaniline
CID 65025803
4-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 65025631
4-(chloromethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104567187
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
[4-(3,3-dimethylbutylamino)phenyl]urea
CID 62950395
1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea
CID 62950033
4-(aminomethyl)-N-(3-fluoro-3-methylbutyl)aniline
CID 84677883
4-(chloromethyl)-N-(2-thiophen-3-ylethyl)aniline
CID 65025347

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline?
The IUPAC name of 4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline (CID 65025573) is 4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline.
What is the SMILES notation for 4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline?
The canonical SMILES for 4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline is CC(C)(C)CCNc1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline?
The InChIKey is HEIDZCSYJDRJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-13(2,3)8-9-15-12-6-4-11(10-14)5-7-12/h4-7,15H,8-10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline?
4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline has a molecular weight of 225.76 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline is sourced from PubChem (CID 65025573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).