2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one

C15H21Cl2NO — CID 11609767

IUPAC2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one
SMILESCCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO/c1-3-5-9-18-14(6-4-2)15(19)11-7-8-12(16)13(17)10-11/h7-8,10,14,18H,3-6,9H2,1-2H3
InChIKeyHYMIOQDNASQILW-UHFFFAOYSA-N
MW302.24 g/mol
LogP4.73
Rot. Bonds8

About 2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one

2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one (PubChem CID 11609767) has the molecular formula C15H21Cl2NO and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one.

Molecular Properties

Compound Name2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one
PubChem CID11609767
Molecular FormulaC15H21Cl2NO
Molecular Weight302.24 g/mol
Exact Mass301.10
IUPAC Name2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one
SMILESCCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO/c1-3-5-9-18-14(6-4-2)15(19)11-7-8-12(16)13(17)10-11/h7-8,10,14,18H,3-6,9H2,1-2H3
InChIKeyHYMIOQDNASQILW-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 54.73
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

Bupropion
CID 444
Bupropion Hydrochloride
CID 62884
Bupropion Hydrobromide
CID 11984562
Hydroxybupropion
CID 446
3-Chloromethcathinone hydrochloride
CID 90645589
(R)-Bupropion
CID 688387
3-Cec
CID 90645581
2-(Tert-butylamino)-1-(3-chlorophenyl)butan-1-one
CID 3027752
2-(Tert-butylamino)-1-(3-chlorophenyl)pentan-1-one
CID 3029724
2-(Tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one
CID 44542809
2-(Tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one
CID 44543273
1-(3-Chlorophenyl)-2-(dimethylamino)propan-1-one
CID 43794735

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one?
The IUPAC name of 2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one (CID 11609767) is 2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one.
What is the SMILES notation for 2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one?
The canonical SMILES for 2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one is CCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one?
The InChIKey is HYMIOQDNASQILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-3-5-9-18-14(6-4-2)15(19)11-7-8-12(16)13(17)10-11/h7-8,10,14,18H,3-6,9H2,1-2H3.
What are the key properties of 2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one?
2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one has a molecular weight of 302.24 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-(3,4-dichlorophenyl)pentan-1-one is sourced from PubChem (CID 11609767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).