3-(4-butylanilino)butan-2-one

C14H21NO — CID 102224780

IUPAC3-(4-butylanilino)butan-2-one
SMILESCCCCc1ccc(NC(C)C(C)=O)cc1
InChIInChI=1S/C14H21NO/c1-4-5-6-13-7-9-14(10-8-13)15-11(2)12(3)16/h7-11,15H,4-6H2,1-3H3
InChIKeyUUKXPFMCNXRWJS-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.42
Rot. Bonds6

About 3-(4-butylanilino)butan-2-one

3-(4-butylanilino)butan-2-one (PubChem CID 102224780) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(4-butylanilino)butan-2-one.

Molecular Properties

Compound Name3-(4-butylanilino)butan-2-one
PubChem CID102224780
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-(4-butylanilino)butan-2-one
SMILESCCCCc1ccc(NC(C)C(C)=O)cc1
InChIInChI=1S/C14H21NO/c1-4-5-6-13-7-9-14(10-8-13)15-11(2)12(3)16/h7-11,15H,4-6H2,1-3H3
InChIKeyUUKXPFMCNXRWJS-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-methylpropyl)-2-(4-pentylanilino)propanamide
CID 112798556
3-(4-butylanilino)pentanoic acid
CID 70616353
(2S)-N-(4-butylphenyl)-2-(methylamino)propanamide
CID 94434276
2-[4-(2-hydroxyethyl)anilino]propanoic acid
CID 66174351
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
2-(butan-2-ylamino)-N-(4-butylphenyl)acetamide
CID 54917864
4-butyl-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43100000
4-butyl-N-(1-methoxypropan-2-yl)aniline
CID 62536026
methyl (2R)-2-[(4-butylphenyl)carbamoylamino]propanoate
CID 7660335
(2R)-2-amino-N-(4-butylphenyl)-3-methylbutanamide
CID 79011565
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
N-heptan-4-yl-4-pentylaniline
CID 63421629

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylanilino)butan-2-one?
The IUPAC name of 3-(4-butylanilino)butan-2-one (CID 102224780) is 3-(4-butylanilino)butan-2-one.
What is the SMILES notation for 3-(4-butylanilino)butan-2-one?
The canonical SMILES for 3-(4-butylanilino)butan-2-one is CCCCc1ccc(NC(C)C(C)=O)cc1.
What is the InChIKey of 3-(4-butylanilino)butan-2-one?
The InChIKey is UUKXPFMCNXRWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-5-6-13-7-9-14(10-8-13)15-11(2)12(3)16/h7-11,15H,4-6H2,1-3H3.
What are the key properties of 3-(4-butylanilino)butan-2-one?
3-(4-butylanilino)butan-2-one has a molecular weight of 219.33 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylanilino)butan-2-one is sourced from PubChem (CID 102224780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).