3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal

C13H20N2O2 — CID 135192154

IUPAC3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal
SMILESCCCNCc1ccc(NO)cc1CCC=O
InChIInChI=1S/C13H20N2O2/c1-2-7-14-10-12-5-6-13(15-17)9-11(12)4-3-8-16/h5-6,8-9,14-15,17H,2-4,7,10H2,1H3
InChIKeyYGTMSAYGCRKAHC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.12
Rot. Bonds8

About 3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal

3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal (PubChem CID 135192154) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal
PubChem CID135192154
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal
SMILESCCCNCc1ccc(NO)cc1CCC=O
InChIInChI=1S/C13H20N2O2/c1-2-7-14-10-12-5-6-13(15-17)9-11(12)4-3-8-16/h5-6,8-9,14-15,17H,2-4,7,10H2,1H3
InChIKeyYGTMSAYGCRKAHC-UHFFFAOYSA-N
XLogP2.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propylaminomethyl)phenyl]propanal
CID 135192153
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
CID 106659194
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
CID 105350036
8-hydroxy-4-methyl-7-(propylaminomethyl)-1H-quinolin-2-one
CID 12676775
N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992
3-[4-(benzylamino)-2-methylphenyl]propanal
CID 57043573
N'-[5-chloro-2-(propylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114851389
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
3-fluoro-4-(propylaminomethyl)aniline
CID 107796533
N-[(2-butyl-4-methylphenyl)methyl]ethanamine
CID 106659184
3-(4-hydroxynaphthalen-1-yl)propanal
CID 144651527

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal?
The IUPAC name of 3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal (CID 135192154) is 3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal.
What is the SMILES notation for 3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal?
The canonical SMILES for 3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal is CCCNCc1ccc(NO)cc1CCC=O.
What is the InChIKey of 3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal?
The InChIKey is YGTMSAYGCRKAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-7-14-10-12-5-6-13(15-17)9-11(12)4-3-8-16/h5-6,8-9,14-15,17H,2-4,7,10H2,1H3.
What are the key properties of 3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal?
3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal has a molecular weight of 236.31 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal is sourced from PubChem (CID 135192154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).