2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide

C16H27N3O — CID 43136070

IUPAC2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide
SMILESCc1ccc(N(CCCN)CC(=O)N(C)C(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-13(2)18(4)16(20)12-19(11-5-10-17)15-8-6-14(3)7-9-15/h6-9,13H,5,10-12,17H2,1-4H3
InChIKeyVRWIUQWERLMXIQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.02
Rot. Bonds7

About 2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide

2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide (PubChem CID 43136070) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide
PubChem CID43136070
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide
SMILESCc1ccc(N(CCCN)CC(=O)N(C)C(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-13(2)18(4)16(20)12-19(11-5-10-17)15-8-6-14(3)7-9-15/h6-9,13H,5,10-12,17H2,1-4H3
InChIKeyVRWIUQWERLMXIQ-UHFFFAOYSA-N
XLogP2.02
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
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

2-[N-(3-aminopropyl)-4-methoxyanilino]-N-methyl-N-propan-2-ylacetamide
CID 43319129
2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
CID 63654241
2-[N-(3-aminopropyl)-4-methylanilino]-N-propan-2-ylacetamide
CID 43318743
N-(3-aminopropyl)-N-(4-methylphenyl)propane-2-sulfonamide
CID 60859443
N'-(4-methylphenyl)-N'-[2-(2-methylpropoxy)ethyl]propane-1,3-diamine
CID 106450778
1-[N-(3-aminopropyl)anilino]propan-2-ol
CID 65277240
N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 43136052
N'-butan-2-yl-N'-(4-methylphenyl)propane-1,3-diamine
CID 43136067
2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
CID 54879046
2-[N-(3-aminopropyl)-4-fluoroanilino]-N-methylacetamide
CID 43136261
2-amino-N-methyl-N-(4-methylphenyl)acetamide
CID 22617441
2-[N-(3-aminopropyl)-4-methoxyanilino]-N-propylacetamide
CID 43136352

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide (CID 43136070) is 2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide is Cc1ccc(N(CCCN)CC(=O)N(C)C(C)C)cc1.
What is the InChIKey of 2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide?
The InChIKey is VRWIUQWERLMXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(2)18(4)16(20)12-19(11-5-10-17)15-8-6-14(3)7-9-15/h6-9,13H,5,10-12,17H2,1-4H3.
What are the key properties of 2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide?
2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 277.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 43136070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).