N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine

C14H18N2O2 — CID 79329591

IUPACN-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine
SMILESCCC(=Cc1ccccc1[N+](=O)[O-])CNC1CC1
InChIInChI=1S/C14H18N2O2/c1-2-11(10-15-13-7-8-13)9-12-5-3-4-6-14(12)16(17)18/h3-6,9,13,15H,2,7-8,10H2,1H3
InChIKeyZYHCMLGMMFJCKD-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.14
Rot. Bonds6

About N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine

N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine (PubChem CID 79329591) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine
PubChem CID79329591
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine
SMILESCCC(=Cc1ccccc1[N+](=O)[O-])CNC1CC1
InChIInChI=1S/C14H18N2O2/c1-2-11(10-15-13-7-8-13)9-12-5-3-4-6-14(12)16(17)18/h3-6,9,13,15H,2,7-8,10H2,1H3
InChIKeyZYHCMLGMMFJCKD-UHFFFAOYSA-N
XLogP3.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,3-dimethylphenyl)methylidene]butyl]cyclopropanamine
CID 79328889
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
N-[(2Z)-2-[(5-bromo-2-chlorophenyl)methylidene]butyl]cyclopropanamine
CID 114077256
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954
ethanol;2-nitrobenzaldehyde
CID 175129011
2-[(2-nitrophenyl)methylidene]pentanal
CID 146503293
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
2-(cyclopentylamino)-N-(2-nitrophenyl)acetamide
CID 54917838
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate
CID 24773871
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
N-[(2Z)-2-[(4-bromo-3-fluorophenyl)methylidene]butyl]cyclopropanamine
CID 81441146

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine?
The IUPAC name of N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine (CID 79329591) is N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine?
The canonical SMILES for N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine is CCC(=Cc1ccccc1[N+](=O)[O-])CNC1CC1.
What is the InChIKey of N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine?
The InChIKey is ZYHCMLGMMFJCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-11(10-15-13-7-8-13)9-12-5-3-4-6-14(12)16(17)18/h3-6,9,13,15H,2,7-8,10H2,1H3.
What are the key properties of N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine?
N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine has a molecular weight of 246.31 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine is sourced from PubChem (CID 79329591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).