4-(chloromethyl)-N-hexylaniline

C13H20ClN — CID 65025803

IUPAC4-(chloromethyl)-N-hexylaniline
SMILESCCCCCCNc1ccc(CCl)cc1
InChIInChI=1S/C13H20ClN/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,15H,2-5,10-11H2,1H3
InChIKeyUMBZXHHKDGQGBZ-UHFFFAOYSA-N
MW225.76 g/mol
LogP4.42
Rot. Bonds7

About 4-(chloromethyl)-N-hexylaniline

4-(chloromethyl)-N-hexylaniline (PubChem CID 65025803) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 4-(chloromethyl)-N-hexylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-hexylaniline
PubChem CID65025803
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name4-(chloromethyl)-N-hexylaniline
SMILESCCCCCCNc1ccc(CCl)cc1
InChIInChI=1S/C13H20ClN/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,15H,2-5,10-11H2,1H3
InChIKeyUMBZXHHKDGQGBZ-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-N-pentylaniline
CID 65023933
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
4-methyl-N-octylaniline
CID 11816856
4-fluoro-N-heptylaniline
CID 43129312
2-[4-(nonylamino)phenyl]acetonitrile
CID 63491741
N-nonadecylaniline
CID 54509054
N-heptylaniline;hydrate
CID 174886464
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
5-(4-butylanilino)pentan-1-ol
CID 62228069
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
N-ethyl-2-[4-(octylamino)phenyl]acetamide
CID 43737514
4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline
CID 65025573

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-hexylaniline?
The IUPAC name of 4-(chloromethyl)-N-hexylaniline (CID 65025803) is 4-(chloromethyl)-N-hexylaniline.
What is the SMILES notation for 4-(chloromethyl)-N-hexylaniline?
The canonical SMILES for 4-(chloromethyl)-N-hexylaniline is CCCCCCNc1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-hexylaniline?
The InChIKey is UMBZXHHKDGQGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,15H,2-5,10-11H2,1H3.
What are the key properties of 4-(chloromethyl)-N-hexylaniline?
4-(chloromethyl)-N-hexylaniline has a molecular weight of 225.76 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-hexylaniline is sourced from PubChem (CID 65025803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).