3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide

C16H22N2O — CID 104502911

IUPAC3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide
SMILESC#CCN(CCC)C(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C16H22N2O/c1-4-10-18(11-5-2)16(19)12-13(3)14-6-8-15(17)9-7-14/h1,6-9,13H,5,10-12,17H2,2-3H3
InChIKeyNHZVPOARSUUFGJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.63
Rot. Bonds6

About 3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide

3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide (PubChem CID 104502911) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide
PubChem CID104502911
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide
SMILESC#CCN(CCC)C(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C16H22N2O/c1-4-10-18(11-5-2)16(19)12-13(3)14-6-8-15(17)9-7-14/h1,6-9,13H,5,10-12,17H2,2-3H3
InChIKeyNHZVPOARSUUFGJ-UHFFFAOYSA-N
XLogP2.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-N,N-dipropylbutanamide
CID 104501970
3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propylbutanamide
CID 104502211
2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid
CID 104502627
3-(4-aminophenyl)-N-pentyl-N-propan-2-ylbutanamide
CID 104502295
3,4,4-trimethyl-N-propyl-N-prop-2-ynylpentanamide
CID 78952265
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-methylbutanamide
CID 104502632
2-(4-aminophenyl)oct-7-yn-4-one
CID 116612816
3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide
CID 104502599
3-(4-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylbutanamide
CID 104502633
3-(4-aminophenyl)-N-methyl-N-[2-(methylamino)ethyl]butanamide
CID 104502669
3-(4-aminophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)butanamide
CID 104502284
3-(4-aminophenyl)-N-(2,2-dimethylpropyl)-N-methylbutanamide
CID 104502518

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide?
The IUPAC name of 3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide (CID 104502911) is 3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide is C#CCN(CCC)C(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide?
The InChIKey is NHZVPOARSUUFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-10-18(11-5-2)16(19)12-13(3)14-6-8-15(17)9-7-14/h1,6-9,13H,5,10-12,17H2,2-3H3.
What are the key properties of 3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide?
3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide has a molecular weight of 258.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide is sourced from PubChem (CID 104502911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).