2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide

C16H26ClN3O — CID 114848175

IUPAC2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide
SMILESCC(C)CNCc1cc(Cl)ccc1N(C)CC(=O)N(C)C
InChIInChI=1S/C16H26ClN3O/c1-12(2)9-18-10-13-8-14(17)6-7-15(13)20(5)11-16(21)19(3)4/h6-8,12,18H,9-11H2,1-5H3
InChIKeyYUCMCBQFYBQTTJ-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.61
Rot. Bonds7

About 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide

2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide (PubChem CID 114848175) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide
PubChem CID114848175
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide
SMILESCC(C)CNCc1cc(Cl)ccc1N(C)CC(=O)N(C)C
InChIInChI=1S/C16H26ClN3O/c1-12(2)9-18-10-13-8-14(17)6-7-15(13)20(5)11-16(21)19(3)4/h6-8,12,18H,9-11H2,1-5H3
InChIKeyYUCMCBQFYBQTTJ-UHFFFAOYSA-N
XLogP2.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide
CID 114849464
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,N-dimethylacetamide
CID 114848185
4-chloro-N-(2,2-dimethylpropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 114850364
2-[4-chloro-2-(ethylaminomethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 114850041
4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 114850889
2-[4-chloro-N-methyl-2-(methylaminomethyl)anilino]-N,N-diethylacetamide
CID 114849406
2-[4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]anilino]-N-cyclopropylacetamide
CID 114850143
2-[4-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]acetamide
CID 114848156
2-(2-amino-5-chloro-N-methylanilino)-N,N-dimethylacetamide
CID 115468609
N-methyl-2-[N-methyl-2-[(2-methylpropylamino)methyl]anilino]acetamide
CID 63059313
2-[2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]acetamide
CID 63058426
4-chloro-2-(ethylaminomethyl)-N-methyl-N-propylaniline
CID 114848022

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide (CID 114848175) is 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide is CC(C)CNCc1cc(Cl)ccc1N(C)CC(=O)N(C)C.
What is the InChIKey of 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide?
The InChIKey is YUCMCBQFYBQTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-12(2)9-18-10-13-8-14(17)6-7-15(13)20(5)11-16(21)19(3)4/h6-8,12,18H,9-11H2,1-5H3.
What are the key properties of 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide?
2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide has a molecular weight of 311.86 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide is sourced from PubChem (CID 114848175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).