2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide

C17H29N3O — CID 43318758

IUPAC2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(CCCN)c1ccc(C)cc1
InChIInChI=1S/C17H29N3O/c1-5-14(3)19-17(21)15(4)20(12-6-11-18)16-9-7-13(2)8-10-16/h7-10,14-15H,5-6,11-12,18H2,1-4H3,(H,19,21)
InChIKeyXWOLMHYIFGKEAO-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.45
Rot. Bonds8

About 2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide

2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide (PubChem CID 43318758) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide
PubChem CID43318758
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(CCCN)c1ccc(C)cc1
InChIInChI=1S/C17H29N3O/c1-5-14(3)19-17(21)15(4)20(12-6-11-18)16-9-7-13(2)8-10-16/h7-10,14-15H,5-6,11-12,18H2,1-4H3,(H,19,21)
InChIKeyXWOLMHYIFGKEAO-UHFFFAOYSA-N
XLogP2.45
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid
CID 60840433
2-[N-(3-aminopropyl)-4-methylanilino]-N-propan-2-ylacetamide
CID 43318743
2-amino-N-butan-2-yl-2-(4-methylphenyl)acetamide
CID 106151030
3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
CID 60838715
2-[N-(3-aminopropyl)-3-fluoroanilino]-N-ethylpropanamide
CID 43319058
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100549543
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132699458
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125103786
N-butan-2-yl-2-(4-methylphenoxy)propanamide
CID 42909893
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 42587370
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100546310
5-amino-N-butan-2-yl-2-methylpentanamide
CID 112515136

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide (CID 43318758) is 2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(CCCN)c1ccc(C)cc1.
What is the InChIKey of 2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide?
The InChIKey is XWOLMHYIFGKEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-5-14(3)19-17(21)15(4)20(12-6-11-18)16-9-7-13(2)8-10-16/h7-10,14-15H,5-6,11-12,18H2,1-4H3,(H,19,21).
What are the key properties of 2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide?
2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide has a molecular weight of 291.44 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 43318758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).