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

C16H26ClN3O — CID 114849464

IUPAC2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1ccc(Cl)cc1CNCC(C)C
InChIInChI=1S/C16H26ClN3O/c1-5-19-16(21)11-20(4)15-7-6-14(17)8-13(15)10-18-9-12(2)3/h6-8,12,18H,5,9-11H2,1-4H3,(H,19,21)
InChIKeyVKCYQFJBSVMQHT-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.66
Rot. Bonds8

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

2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide (PubChem CID 114849464) 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-ethylacetamide.

Molecular Properties

Compound Name2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide
PubChem CID114849464
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1ccc(Cl)cc1CNCC(C)C
InChIInChI=1S/C16H26ClN3O/c1-5-19-16(21)11-20(4)15-7-6-14(17)8-13(15)10-18-9-12(2)3/h6-8,12,18H,5,9-11H2,1-4H3,(H,19,21)
InChIKeyVKCYQFJBSVMQHT-UHFFFAOYSA-N
XLogP2.66
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide
CID 114848175
2-[4-chloro-2-(ethylaminomethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 114850041
4-chloro-N-(2,2-dimethylpropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 114850364
2-[4-chloro-2-(hydroxymethyl)-N-methylanilino]-N-propylacetamide
CID 114845389
N-ethyl-2-[2-(ethylaminomethyl)-N-methylanilino]acetamide
CID 54980661
4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 114850889
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,N-dimethylacetamide
CID 114848185
2-[2-chloro-4-(ethylaminomethyl)-N-methylanilino]-N-ethylacetamide
CID 81149499
N-methyl-2-[N-methyl-2-[(2-methylpropylamino)methyl]anilino]acetamide
CID 63059313
4-chloro-2-(ethylaminomethyl)-N-methyl-N-propylaniline
CID 114848022
2-[4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]anilino]-N-cyclopropylacetamide
CID 114850143
2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide
CID 81149643

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide?
The IUPAC name of 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide (CID 114849464) is 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide.
What is the SMILES notation for 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide?
The canonical SMILES for 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide is CCNC(=O)CN(C)c1ccc(Cl)cc1CNCC(C)C.
What is the InChIKey of 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide?
The InChIKey is VKCYQFJBSVMQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-5-19-16(21)11-20(4)15-7-6-14(17)8-13(15)10-18-9-12(2)3/h6-8,12,18H,5,9-11H2,1-4H3,(H,19,21).
What are the key properties of 2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide?
2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide has a molecular weight of 311.86 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 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-ethylacetamide is sourced from PubChem (CID 114849464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).