4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline

C16H27ClN2 — CID 114851544

IUPAC4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(Cl)ccc1N(C)C(C)(C)CC
InChIInChI=1S/C16H27ClN2/c1-6-10-18-12-13-11-14(17)8-9-15(13)19(5)16(3,4)7-2/h8-9,11,18H,6-7,10,12H2,1-5H3
InChIKeyCDEVEQUSFNVUQL-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.46
Rot. Bonds7

About 4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline

4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline (PubChem CID 114851544) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
PubChem CID114851544
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(Cl)ccc1N(C)C(C)(C)CC
InChIInChI=1S/C16H27ClN2/c1-6-10-18-12-13-11-14(17)8-9-15(13)19(5)16(3,4)7-2/h8-9,11,18H,6-7,10,12H2,1-5H3
InChIKeyCDEVEQUSFNVUQL-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114853665
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]ethanol
CID 114848634
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-(propylaminomethyl)aniline
CID 114851509
N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995199
4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114850532
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,N-dimethylacetamide
CID 114848185
4-chloro-N-cyclohexyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847451
4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 63982027
4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline
CID 114851666
3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide
CID 106916871
4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 114849913
N'-[5-chloro-2-(propylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114851389

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline?
The IUPAC name of 4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline (CID 114851544) is 4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline.
What is the SMILES notation for 4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline?
The canonical SMILES for 4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline is CCCNCc1cc(Cl)ccc1N(C)C(C)(C)CC.
What is the InChIKey of 4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline?
The InChIKey is CDEVEQUSFNVUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-6-10-18-12-13-11-14(17)8-9-15(13)19(5)16(3,4)7-2/h8-9,11,18H,6-7,10,12H2,1-5H3.
What are the key properties of 4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline?
4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline has a molecular weight of 282.86 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline is sourced from PubChem (CID 114851544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).