3-chloro-N-dodecyl-4-methylaniline

C19H32ClN — CID 63487569

IUPAC3-chloro-N-dodecyl-4-methylaniline
SMILESCCCCCCCCCCCCNc1ccc(C)c(Cl)c1
InChIInChI=1S/C19H32ClN/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-14-13-17(2)19(20)16-18/h13-14,16,21H,3-12,15H2,1-2H3
InChIKeyJTCCOMXAYBEHHS-UHFFFAOYSA-N
MW309.93 g/mol
LogP6.98
Rot. Bonds12

About 3-chloro-N-dodecyl-4-methylaniline

3-chloro-N-dodecyl-4-methylaniline (PubChem CID 63487569) has the molecular formula C19H32ClN and a molecular weight of 309.93 g/mol. Its IUPAC name is 3-chloro-N-dodecyl-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-dodecyl-4-methylaniline
PubChem CID63487569
Molecular FormulaC19H32ClN
Molecular Weight309.93 g/mol
Exact Mass309.22
IUPAC Name3-chloro-N-dodecyl-4-methylaniline
SMILESCCCCCCCCCCCCNc1ccc(C)c(Cl)c1
InChIInChI=1S/C19H32ClN/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-14-13-17(2)19(20)16-18/h13-14,16,21H,3-12,15H2,1-2H3
InChIKeyJTCCOMXAYBEHHS-UHFFFAOYSA-N
XLogP6.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.93
LogP ≤ 56.98
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

3-chloro-N-decyl-4-fluoroaniline
CID 83108687
N-heptyl-3,4-dimethylaniline
CID 43129292
N'-(3-chloro-4-methylphenyl)butane-1,4-diamine
CID 94256638
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175
N-decyl-3-fluoro-4-methylaniline
CID 63488478
3-iodo-4-methyl-N-octylaniline
CID 43716130
1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine
CID 83951009
N-(3-chloro-4-methylphenyl)-5-(pentylamino)pyridine-2-carboxamide
CID 109195857
4-bromo-N-hexyl-3-methylaniline
CID 28877172
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
3-chloro-N-hexyl-4-nitroaniline
CID 80505222
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-dodecyl-4-methylaniline?
The IUPAC name of 3-chloro-N-dodecyl-4-methylaniline (CID 63487569) is 3-chloro-N-dodecyl-4-methylaniline.
What is the SMILES notation for 3-chloro-N-dodecyl-4-methylaniline?
The canonical SMILES for 3-chloro-N-dodecyl-4-methylaniline is CCCCCCCCCCCCNc1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-dodecyl-4-methylaniline?
The InChIKey is JTCCOMXAYBEHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-14-13-17(2)19(20)16-18/h13-14,16,21H,3-12,15H2,1-2H3.
What are the key properties of 3-chloro-N-dodecyl-4-methylaniline?
3-chloro-N-dodecyl-4-methylaniline has a molecular weight of 309.93 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-dodecyl-4-methylaniline is sourced from PubChem (CID 63487569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).