N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine

C15H21ClN2O2 — CID 78974069

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine
SMILESCC(C)CCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C15H21ClN2O2/c1-11(2)7-8-17(13-4-5-13)10-12-3-6-14(16)15(9-12)18(19)20/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3
InChIKeyVEDYUWICKCCZND-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.26
Rot. Bonds7

About N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine

N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine (PubChem CID 78974069) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine
PubChem CID78974069
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine
SMILESCC(C)CCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C15H21ClN2O2/c1-11(2)7-8-17(13-4-5-13)10-12-3-6-14(16)15(9-12)18(19)20/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3
InChIKeyVEDYUWICKCCZND-UHFFFAOYSA-N
XLogP4.26
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.26
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine (CID 78974069) is N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine is CC(C)CCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine?
The InChIKey is VEDYUWICKCCZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11(2)7-8-17(13-4-5-13)10-12-3-6-14(16)15(9-12)18(19)20/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine has a molecular weight of 296.80 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine is sourced from PubChem (CID 78974069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).