2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide

C16H27N3O — CID 43460260

IUPAC2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CN(Cc1cccc(N)c1)C(C)C
InChIInChI=1S/C16H27N3O/c1-5-13(4)18-16(20)11-19(12(2)3)10-14-7-6-8-15(17)9-14/h6-9,12-13H,5,10-11,17H2,1-4H3,(H,18,20)
InChIKeyPPBPMLKBUDTVHV-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.39
Rot. Bonds7

About 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide

2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide (PubChem CID 43460260) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide
PubChem CID43460260
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CN(Cc1cccc(N)c1)C(C)C
InChIInChI=1S/C16H27N3O/c1-5-13(4)18-16(20)11-19(12(2)3)10-14-7-6-8-15(17)9-14/h6-9,12-13H,5,10-11,17H2,1-4H3,(H,18,20)
InChIKeyPPBPMLKBUDTVHV-UHFFFAOYSA-N
XLogP2.39
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.39
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

2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylacetamide
CID 43460254
2-[(3-aminophenyl)methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 43461235
2-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]butanamide
CID 62899868
2-[(3-aminophenyl)methyl-propylamino]-N-propan-2-ylpropanamide
CID 43459791
3-(3-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309032
2-[(3-aminophenyl)methyl-methylamino]-N-pentan-3-ylpropanamide
CID 43458006
N'-[(3-aminophenyl)methyl]-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 43460249
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide
CID 106343741
2-[(3-aminophenyl)methyl-propylamino]butanoic acid
CID 64660954
2-[(3-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43459091
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide?
The IUPAC name of 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide (CID 43460260) is 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide is CCC(C)NC(=O)CN(Cc1cccc(N)c1)C(C)C.
What is the InChIKey of 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide?
The InChIKey is PPBPMLKBUDTVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-13(4)18-16(20)11-19(12(2)3)10-14-7-6-8-15(17)9-14/h6-9,12-13H,5,10-11,17H2,1-4H3,(H,18,20).
What are the key properties of 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide?
2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide has a molecular weight of 277.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide is sourced from PubChem (CID 43460260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).