propan-2-yl 4-(1-amino-6-methylheptyl)benzoate

C18H29NO2 — CID 67327870

IUPACpropan-2-yl 4-(1-amino-6-methylheptyl)benzoate
SMILESCC(C)CCCCC(N)c1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-13(2)7-5-6-8-17(19)15-9-11-16(12-10-15)18(20)21-14(3)4/h9-14,17H,5-8,19H2,1-4H3
InChIKeyZLRAXLCFCYNNPF-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.47
Rot. Bonds8

About propan-2-yl 4-(1-amino-6-methylheptyl)benzoate

propan-2-yl 4-(1-amino-6-methylheptyl)benzoate (PubChem CID 67327870) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is propan-2-yl 4-(1-amino-6-methylheptyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(1-amino-6-methylheptyl)benzoate
PubChem CID67327870
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namepropan-2-yl 4-(1-amino-6-methylheptyl)benzoate
SMILESCC(C)CCCCC(N)c1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-13(2)7-5-6-8-17(19)15-9-11-16(12-10-15)18(20)21-14(3)4/h9-14,17H,5-8,19H2,1-4H3
InChIKeyZLRAXLCFCYNNPF-UHFFFAOYSA-N
XLogP4.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[(1R)-1-amino-6-methylheptyl]benzoate
CID 58353265
4-(1-amino-5-methylhexyl)benzoic acid
CID 67326826
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931
propan-2-yl 4-[1-(dimethylamino)-2-(methylamino)ethyl]benzoate
CID 145029330
propan-2-yl 4-ethylbenzoate
CID 583760
propan-2-yl 4-acetylbenzoate
CID 10878303
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(1-amino-6-methylheptyl)benzoate?
The IUPAC name of propan-2-yl 4-(1-amino-6-methylheptyl)benzoate (CID 67327870) is propan-2-yl 4-(1-amino-6-methylheptyl)benzoate.
What is the SMILES notation for propan-2-yl 4-(1-amino-6-methylheptyl)benzoate?
The canonical SMILES for propan-2-yl 4-(1-amino-6-methylheptyl)benzoate is CC(C)CCCCC(N)c1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-(1-amino-6-methylheptyl)benzoate?
The InChIKey is ZLRAXLCFCYNNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)7-5-6-8-17(19)15-9-11-16(12-10-15)18(20)21-14(3)4/h9-14,17H,5-8,19H2,1-4H3.
What are the key properties of propan-2-yl 4-(1-amino-6-methylheptyl)benzoate?
propan-2-yl 4-(1-amino-6-methylheptyl)benzoate has a molecular weight of 291.44 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1-amino-6-methylheptyl)benzoate is sourced from PubChem (CID 67327870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).