1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine

C37H60N2O4 — CID 144915595

IUPAC1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine
SMILESCC(=O)Cc1cc(C(C)=O)ccc1C.CCC(C)c1ccc(C)cc1[N+](=O)[O-].CCCN(CCC)CCCCC(C)CC
InChIInChI=1S/C14H31N.C12H14O2.C11H15NO2/c1-5-11-15(12-6-2)13-9-8-10-14(4)7-3;1-8-4-5-11(10(3)14)7-12(8)6-9(2)13;1-4-9(3)10-6-5-8(2)7-11(10)12(13)14/h14H,5-13H2,1-4H3;4-5,7H,6H2,1-3H3;5-7,9H,4H2,1-3H3
InChIKeyHUONHMFOFLESIQ-UHFFFAOYSA-N
MW596.90 g/mol
LogP10.07
Rot. Bonds16

About 1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine

1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine (PubChem CID 144915595) has the molecular formula C37H60N2O4 and a molecular weight of 596.90 g/mol. Its IUPAC name is 1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine.

Molecular Properties

Compound Name1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine
PubChem CID144915595
Molecular FormulaC37H60N2O4
Molecular Weight596.90 g/mol
Exact Mass596.46
IUPAC Name1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine
SMILESCC(=O)Cc1cc(C(C)=O)ccc1C.CCC(C)c1ccc(C)cc1[N+](=O)[O-].CCCN(CCC)CCCCC(C)CC
InChIInChI=1S/C14H31N.C12H14O2.C11H15NO2/c1-5-11-15(12-6-2)13-9-8-10-14(4)7-3;1-8-4-5-11(10(3)14)7-12(8)6-9(2)13;1-4-9(3)10-6-5-8(2)7-11(10)12(13)14/h14H,5-13H2,1-4H3;4-5,7H,6H2,1-3H3;5-7,9H,4H2,1-3H3
InChIKeyHUONHMFOFLESIQ-UHFFFAOYSA-N
XLogP10.07
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
CID 63202680
4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride
CID 126479522
N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 144534888
1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine
CID 144915652
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 99997817
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine?
The IUPAC name of 1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine (CID 144915595) is 1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine.
What is the SMILES notation for 1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine?
The canonical SMILES for 1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine is CC(=O)Cc1cc(C(C)=O)ccc1C.CCC(C)c1ccc(C)cc1[N+](=O)[O-].CCCN(CCC)CCCCC(C)CC.
What is the InChIKey of 1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine?
The InChIKey is HUONHMFOFLESIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C12H14O2.C11H15NO2/c1-5-11-15(12-6-2)13-9-8-10-14(4)7-3;1-8-4-5-11(10(3)14)7-12(8)6-9(2)13;1-4-9(3)10-6-5-8(2)7-11(10)12(13)14/h14H,5-13H2,1-4H3;4-5,7H,6H2,1-3H3;5-7,9H,4H2,1-3H3.
What are the key properties of 1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine?
1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine has a molecular weight of 596.90 g/mol, XLogP of 10.07, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-methylphenyl)propan-2-one;1-butan-2-yl-4-methyl-2-nitrobenzene;5-methyl-N,N-dipropylheptan-1-amine is sourced from PubChem (CID 144915595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).