1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one

C18H29NO — CID 116558232

IUPAC1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one
SMILESCC(C)NCCCC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO/c1-14(2)19-12-6-7-17(20)13-15-8-10-16(11-9-15)18(3,4)5/h8-11,14,19H,6-7,12-13H2,1-5H3
InChIKeyVZHLYCOECHNTKZ-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.87
Rot. Bonds7

About 1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one

1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one (PubChem CID 116558232) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one
PubChem CID116558232
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one
SMILESCC(C)NCCCC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO/c1-14(2)19-12-6-7-17(20)13-15-8-10-16(11-9-15)18(3,4)5/h8-11,14,19H,6-7,12-13H2,1-5H3
InChIKeyVZHLYCOECHNTKZ-UHFFFAOYSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558289
1-(3,5-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 105411897
1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556389
1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
CID 141254494
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
5-amino-1-(4-tert-butylphenyl)hexan-2-one
CID 116571711
1-(butan-2-ylamino)-3-(4-tert-butylphenyl)propan-2-one
CID 116556209
1-(4-tert-butylphenyl)-4-(ethylamino)pentan-2-one
CID 116566765
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60936975
1-(4-tert-butylphenyl)-4-chlorobutan-2-one
CID 57224368
1-(2-bromophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558152
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one (CID 116558232) is 1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one is CC(C)NCCCC(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one?
The InChIKey is VZHLYCOECHNTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-14(2)19-12-6-7-17(20)13-15-8-10-16(11-9-15)18(3,4)5/h8-11,14,19H,6-7,12-13H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one?
1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one has a molecular weight of 275.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one is sourced from PubChem (CID 116558232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).