3-(4-aminophenyl)-N-octan-2-ylbutanamide

C18H30N2O — CID 104502252

IUPAC3-(4-aminophenyl)-N-octan-2-ylbutanamide
SMILESCCCCCCC(C)NC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C18H30N2O/c1-4-5-6-7-8-15(3)20-18(21)13-14(2)16-9-11-17(19)12-10-16/h9-12,14-15H,4-8,13,19H2,1-3H3,(H,20,21)
InChIKeyIPHOVDCBEASFCY-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.24
Rot. Bonds9

About 3-(4-aminophenyl)-N-octan-2-ylbutanamide

3-(4-aminophenyl)-N-octan-2-ylbutanamide (PubChem CID 104502252) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-octan-2-ylbutanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-octan-2-ylbutanamide
PubChem CID104502252
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3-(4-aminophenyl)-N-octan-2-ylbutanamide
SMILESCCCCCCC(C)NC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C18H30N2O/c1-4-5-6-7-8-15(3)20-18(21)13-14(2)16-9-11-17(19)12-10-16/h9-12,14-15H,4-8,13,19H2,1-3H3,(H,20,21)
InChIKeyIPHOVDCBEASFCY-UHFFFAOYSA-N
XLogP4.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide
CID 104502707
4-docosan-2-ylaniline
CID 22757336
3-(4-aminophenyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 104502196
2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
CID 104502890
(2R)-2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 107825145
2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 104502412
3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide
CID 114161325
3-amino-N-heptan-2-ylbutanamide
CID 60836862
2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid
CID 104502367
N-dodecan-2-ylpropanamide
CID 174988669
3-hydroxy-N-octadecan-2-ylhexadecanamide
CID 174499474
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-octan-2-ylbutanamide?
The IUPAC name of 3-(4-aminophenyl)-N-octan-2-ylbutanamide (CID 104502252) is 3-(4-aminophenyl)-N-octan-2-ylbutanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-octan-2-ylbutanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-octan-2-ylbutanamide is CCCCCCC(C)NC(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-octan-2-ylbutanamide?
The InChIKey is IPHOVDCBEASFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-5-6-7-8-15(3)20-18(21)13-14(2)16-9-11-17(19)12-10-16/h9-12,14-15H,4-8,13,19H2,1-3H3,(H,20,21).
What are the key properties of 3-(4-aminophenyl)-N-octan-2-ylbutanamide?
3-(4-aminophenyl)-N-octan-2-ylbutanamide has a molecular weight of 290.45 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-octan-2-ylbutanamide is sourced from PubChem (CID 104502252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).