N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine

C14H20N2O3 — CID 43472781

IUPACN-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine
SMILESCCCCOc1ccc([N+](=O)[O-])cc1CNC1CC1
InChIInChI=1S/C14H20N2O3/c1-2-3-8-19-14-7-6-13(16(17)18)9-11(14)10-15-12-4-5-12/h6-7,9,12,15H,2-5,8,10H2,1H3
InChIKeyGGFOQKDMXVLKFT-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.03
Rot. Bonds8

About N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine

N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine (PubChem CID 43472781) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine
PubChem CID43472781
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine
SMILESCCCCOc1ccc([N+](=O)[O-])cc1CNC1CC1
InChIInChI=1S/C14H20N2O3/c1-2-3-8-19-14-7-6-13(16(17)18)9-11(14)10-15-12-4-5-12/h6-7,9,12,15H,2-5,8,10H2,1H3
InChIKeyGGFOQKDMXVLKFT-UHFFFAOYSA-N
XLogP3.03
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[(2-butoxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63055751
N-[[2-(cyclobutylmethoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 65458475
N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 60887674
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60888644
N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 61313625
N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
CID 43615162
N-[[5-bromo-2-(2-butoxyethoxy)phenyl]methyl]cyclopropanamine
CID 61482948
N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine
CID 29015244
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine (CID 43472781) is N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine is CCCCOc1ccc([N+](=O)[O-])cc1CNC1CC1.
What is the InChIKey of N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine?
The InChIKey is GGFOQKDMXVLKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-8-19-14-7-6-13(16(17)18)9-11(14)10-15-12-4-5-12/h6-7,9,12,15H,2-5,8,10H2,1H3.
What are the key properties of N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine?
N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine has a molecular weight of 264.32 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 43472781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).