3-chloro-N-hexadecyl-5-methylaniline

C23H40ClN — CID 4177228

IUPAC3-chloro-N-hexadecyl-5-methylaniline
SMILESCCCCCCCCCCCCCCCCNc1cc(C)cc(Cl)c1
InChIInChI=1S/C23H40ClN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-23-19-21(2)18-22(24)20-23/h18-20,25H,3-17H2,1-2H3
InChIKeyFMAWAVPJKDWTIV-UHFFFAOYSA-N
MW366.03 g/mol
LogP8.54
Rot. Bonds16

About 3-chloro-N-hexadecyl-5-methylaniline

3-chloro-N-hexadecyl-5-methylaniline (PubChem CID 4177228) has the molecular formula C23H40ClN and a molecular weight of 366.03 g/mol. Its IUPAC name is 3-chloro-N-hexadecyl-5-methylaniline.

Molecular Properties

Compound Name3-chloro-N-hexadecyl-5-methylaniline
PubChem CID4177228
Molecular FormulaC23H40ClN
Molecular Weight366.03 g/mol
Exact Mass365.28
IUPAC Name3-chloro-N-hexadecyl-5-methylaniline
SMILESCCCCCCCCCCCCCCCCNc1cc(C)cc(Cl)c1
InChIInChI=1S/C23H40ClN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-23-19-21(2)18-22(24)20-23/h18-20,25H,3-17H2,1-2H3
InChIKeyFMAWAVPJKDWTIV-UHFFFAOYSA-N
XLogP8.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.03
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-Alpha-(3-chloro-para-tolyl)-N4,N4-dimethyl-alpha,4-toluenediamine
CID 5130172
4-chloro-N-(1-phenylbut-3-enyl)aniline
CID 478549
N-benzyl-3-chloroaniline
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4-Chloro-2,N-dimethylaniline
CID 300957
4-(2-Aminobutyl)-3-chloro-N,N-dimethylaniline--hydrogen chloride (1/2)
CID 3043629
6-chloro-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 16244466
3-chloro-N,4-dimethylaniline
CID 20616113
1-(3-Chloro-5-(trifluoromethyl)phenyl)piperazine
CID 22345195
3-chloro-N,2-dimethylaniline hydrochloride
CID 44119592

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hexadecyl-5-methylaniline?
The IUPAC name of 3-chloro-N-hexadecyl-5-methylaniline (CID 4177228) is 3-chloro-N-hexadecyl-5-methylaniline.
What is the SMILES notation for 3-chloro-N-hexadecyl-5-methylaniline?
The canonical SMILES for 3-chloro-N-hexadecyl-5-methylaniline is CCCCCCCCCCCCCCCCNc1cc(C)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-hexadecyl-5-methylaniline?
The InChIKey is FMAWAVPJKDWTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40ClN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-23-19-21(2)18-22(24)20-23/h18-20,25H,3-17H2,1-2H3.
What are the key properties of 3-chloro-N-hexadecyl-5-methylaniline?
3-chloro-N-hexadecyl-5-methylaniline has a molecular weight of 366.03 g/mol, XLogP of 8.54, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-hexadecyl-5-methylaniline is sourced from PubChem (CID 4177228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).