1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol

C14H20N2O4 — CID 62116065

IUPAC1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
SMILESCCC(O)COc1cc(CNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-2-12(17)9-20-14-7-10(8-15-11-4-5-11)3-6-13(14)16(18)19/h3,6-7,11-12,15,17H,2,4-5,8-9H2,1H3
InChIKeyNCJATTOCWMWPCI-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.00
Rot. Bonds8

About 1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol

1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol (PubChem CID 62116065) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
PubChem CID62116065
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
SMILESCCC(O)COc1cc(CNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-2-12(17)9-20-14-7-10(8-15-11-4-5-11)3-6-13(14)16(18)19/h3,6-7,11-12,15,17H,2,4-5,8-9H2,1H3
InChIKeyNCJATTOCWMWPCI-UHFFFAOYSA-N
XLogP2.00
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114663
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine
CID 62264999
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
1-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]-2-methylpropan-2-ol
CID 60882004
N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
CID 107890727

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol?
The IUPAC name of 1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol (CID 62116065) is 1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol.
What is the SMILES notation for 1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol?
The canonical SMILES for 1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol is CCC(O)COc1cc(CNC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol?
The InChIKey is NCJATTOCWMWPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-12(17)9-20-14-7-10(8-15-11-4-5-11)3-6-13(14)16(18)19/h3,6-7,11-12,15,17H,2,4-5,8-9H2,1H3.
What are the key properties of 1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol?
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol has a molecular weight of 280.32 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol is sourced from PubChem (CID 62116065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).