N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine

C13H18N2O3 — CID 55040963

IUPACN-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
SMILESCCCOc1cc(CNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-7-18-13-8-10(9-14-11-4-5-11)3-6-12(13)15(16)17/h3,6,8,11,14H,2,4-5,7,9H2,1H3
InChIKeyQZRLEFTUDVWXSY-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.64
Rot. Bonds7

About N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine

N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine (PubChem CID 55040963) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
PubChem CID55040963
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
SMILESCCCOc1cc(CNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-7-18-13-8-10(9-14-11-4-5-11)3-6-12(13)15(16)17/h3,6,8,11,14H,2,4-5,7,9H2,1H3
InChIKeyQZRLEFTUDVWXSY-UHFFFAOYSA-N
XLogP2.64
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114663
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
CID 106449734
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762
N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
CID 107890727

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine (CID 55040963) is N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine is CCCOc1cc(CNC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine?
The InChIKey is QZRLEFTUDVWXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-7-18-13-8-10(9-14-11-4-5-11)3-6-12(13)15(16)17/h3,6,8,11,14H,2,4-5,7,9H2,1H3.
What are the key properties of N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine?
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine has a molecular weight of 250.30 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 55040963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).