2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide

C16H27N3O — CID 43459726

IUPAC2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide
SMILESCCCN(CC(=O)NC(C)(C)C)Cc1cccc(N)c1
InChIInChI=1S/C16H27N3O/c1-5-9-19(12-15(20)18-16(2,3)4)11-13-7-6-8-14(17)10-13/h6-8,10H,5,9,11-12,17H2,1-4H3,(H,18,20)
InChIKeyZMUUNBQXLARLQW-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.40
Rot. Bonds6

About 2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide

2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide (PubChem CID 43459726) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide
PubChem CID43459726
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide
SMILESCCCN(CC(=O)NC(C)(C)C)Cc1cccc(N)c1
InChIInChI=1S/C16H27N3O/c1-5-9-19(12-15(20)18-16(2,3)4)11-13-7-6-8-14(17)10-13/h6-8,10H,5,9,11-12,17H2,1-4H3,(H,18,20)
InChIKeyZMUUNBQXLARLQW-UHFFFAOYSA-N
XLogP2.40
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.40
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-propylamino]-N-methylacetamide
CID 43459714
2-[(3-aminophenyl)methyl-ethylamino]-N-(2-methylbutan-2-yl)acetamide
CID 61486374
2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylacetamide
CID 43460254
N-tert-butyl-2-[(3-chlorophenyl)methyl-ethylamino]acetamide
CID 78791266
2-(3-aminophenyl)-N-[2-(tert-butylamino)-2-oxoethyl]acetamide
CID 65349911
2-[(3-aminophenyl)methyl-octylamino]acetamide
CID 43461268
2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 21460485
2-[(3-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43459091
2-[(3-aminophenyl)methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 43461235
3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide
CID 43384175
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol
CID 82850437

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide?
The IUPAC name of 2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide (CID 43459726) is 2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide?
The canonical SMILES for 2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide is CCCN(CC(=O)NC(C)(C)C)Cc1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide?
The InChIKey is ZMUUNBQXLARLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-9-19(12-15(20)18-16(2,3)4)11-13-7-6-8-14(17)10-13/h6-8,10H,5,9,11-12,17H2,1-4H3,(H,18,20).
What are the key properties of 2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide?
2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide has a molecular weight of 277.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide is sourced from PubChem (CID 43459726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).