4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline

C17H27ClN2 — CID 114849913

IUPAC4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(Cl)ccc1N(CC(C)C)C1CC1
InChIInChI=1S/C17H27ClN2/c1-4-9-19-11-14-10-15(18)5-8-17(14)20(12-13(2)3)16-6-7-16/h5,8,10,13,16,19H,4,6-7,9,11-12H2,1-3H3
InChIKeyPKIKRTFOWCEKBG-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.46
Rot. Bonds8

About 4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline

4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline (PubChem CID 114849913) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
PubChem CID114849913
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(Cl)ccc1N(CC(C)C)C1CC1
InChIInChI=1S/C17H27ClN2/c1-4-9-19-11-14-10-15(18)5-8-17(14)20(12-13(2)3)16-6-7-16/h5,8,10,13,16,19H,4,6-7,9,11-12H2,1-3H3
InChIKeyPKIKRTFOWCEKBG-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
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

5-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 114849898
5-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 63553418
4-chloro-N-cyclohexyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847451
4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline
CID 114851666
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-(propylaminomethyl)aniline
CID 114851509
4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114853665
5-chloro-N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847949
2-[4-chloro-N-cyclohexyl-2-(ethylaminomethyl)anilino]ethanol
CID 114849856
4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
CID 114851544
2-[N-cyclopropyl-4-fluoro-2-(propylaminomethyl)anilino]ethanol
CID 54994918
3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide
CID 106916871
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]ethanol
CID 114848634

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline?
The IUPAC name of 4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline (CID 114849913) is 4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline.
What is the SMILES notation for 4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline?
The canonical SMILES for 4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline is CCCNCc1cc(Cl)ccc1N(CC(C)C)C1CC1.
What is the InChIKey of 4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline?
The InChIKey is PKIKRTFOWCEKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-4-9-19-11-14-10-15(18)5-8-17(14)20(12-13(2)3)16-6-7-16/h5,8,10,13,16,19H,4,6-7,9,11-12H2,1-3H3.
What are the key properties of 4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline?
4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline has a molecular weight of 294.87 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline is sourced from PubChem (CID 114849913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).