3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide

C13H20ClN3O — CID 54963258

IUPAC3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide
SMILESCC(CCN(C)C)NC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H20ClN3O/c1-9(6-7-17(2)3)16-13(18)10-4-5-11(14)12(15)8-10/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,18)
InChIKeyDECUPGZKNAXIQY-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.99
Rot. Bonds5

About 3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide

3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide (PubChem CID 54963258) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide
PubChem CID54963258
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide
SMILESCC(CCN(C)C)NC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H20ClN3O/c1-9(6-7-17(2)3)16-13(18)10-4-5-11(14)12(15)8-10/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,18)
InChIKeyDECUPGZKNAXIQY-UHFFFAOYSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3,5-dichloro-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 82833362
4-amino-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 54963307
3-amino-4-chloro-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 103106417
3-amino-N-(1-amino-1-oxopropan-2-yl)-4-chlorobenzamide
CID 43545232
2-amino-6-chloro-N-[4-(dimethylamino)butan-2-yl]pyridine-4-carboxamide
CID 62185813
3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
CID 113457643
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
3-amino-4-chloro-N',N'-dimethylbenzohydrazide
CID 83012713
3-amino-4-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 54950805
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
2-amino-3-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 113331728
N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide
CID 107025789

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide?
The IUPAC name of 3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide (CID 54963258) is 3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide.
What is the SMILES notation for 3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide?
The canonical SMILES for 3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide is CC(CCN(C)C)NC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide?
The InChIKey is DECUPGZKNAXIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-9(6-7-17(2)3)16-13(18)10-4-5-11(14)12(15)8-10/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,18).
What are the key properties of 3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide?
3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide has a molecular weight of 269.78 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide is sourced from PubChem (CID 54963258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).