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

C15H24ClN3O — CID 81149643

IUPAC2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide
SMILESCNC(=O)CN(C)c1ccc(CNCC(C)C)cc1Cl
InChIInChI=1S/C15H24ClN3O/c1-11(2)8-18-9-12-5-6-14(13(16)7-12)19(4)10-15(20)17-3/h5-7,11,18H,8-10H2,1-4H3,(H,17,20)
InChIKeyXHKWCXNFRKZGAB-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.27
Rot. Bonds7

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

2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide (PubChem CID 81149643) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide
PubChem CID81149643
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide
SMILESCNC(=O)CN(C)c1ccc(CNCC(C)C)cc1Cl
InChIInChI=1S/C15H24ClN3O/c1-11(2)8-18-9-12-5-6-14(13(16)7-12)19(4)10-15(20)17-3/h5-7,11,18H,8-10H2,1-4H3,(H,17,20)
InChIKeyXHKWCXNFRKZGAB-UHFFFAOYSA-N
XLogP2.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-4-(ethylaminomethyl)-N-methylanilino]-N-ethylacetamide
CID 81149499
N-methyl-2-[methyl-[5-[(2-methylpropylamino)methyl]-2-pyridinyl]amino]acetamide
CID 80630475
N-methyl-2-[N-methyl-2-[(2-methylpropylamino)methyl]anilino]acetamide
CID 63059313
1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol
CID 81143872
3-[2-chloro-N-methyl-4-(propylaminomethyl)anilino]-N-methylpropanamide
CID 106916783
2-[2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]acetamide
CID 63058426
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 63058381
3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287
2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide
CID 114849464
2-[2-chloro-4-[(cyclopropylamino)methyl]-N-methylanilino]-N-cyclopropylacetamide
CID 81143504
N,2-dimethyl-N-(2-methylbutyl)-4-[(2-methylpropylamino)methyl]aniline
CID 63551714
2-chloro-N-(cyclopropylmethyl)-4-[(2-methylpropylamino)methyl]-N-propan-2-ylaniline
CID 81144148

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide?
The IUPAC name of 2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide (CID 81149643) is 2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide.
What is the SMILES notation for 2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide?
The canonical SMILES for 2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide is CNC(=O)CN(C)c1ccc(CNCC(C)C)cc1Cl.
What is the InChIKey of 2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide?
The InChIKey is XHKWCXNFRKZGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-11(2)8-18-9-12-5-6-14(13(16)7-12)19(4)10-15(20)17-3/h5-7,11,18H,8-10H2,1-4H3,(H,17,20).
What are the key properties of 2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide?
2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide has a molecular weight of 297.83 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide is sourced from PubChem (CID 81149643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).