4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol

C14H20N2O4 — CID 62114489

IUPAC4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
SMILESO=[N+]([O-])c1ccc(CNC2CC2)cc1OCCCCO
InChIInChI=1S/C14H20N2O4/c17-7-1-2-8-20-14-9-11(10-15-12-4-5-12)3-6-13(14)16(18)19/h3,6,9,12,15,17H,1-2,4-5,7-8,10H2
InChIKeyKVIBWMRLZCNVTO-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.00
Rot. Bonds9

About 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol

4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol (PubChem CID 62114489) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
PubChem CID62114489
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
SMILESO=[N+]([O-])c1ccc(CNC2CC2)cc1OCCCCO
InChIInChI=1S/C14H20N2O4/c17-7-1-2-8-20-14-9-11(10-15-12-4-5-12)3-6-13(14)16(18)19/h3,6,9,12,15,17H,1-2,4-5,7-8,10H2
InChIKeyKVIBWMRLZCNVTO-UHFFFAOYSA-N
XLogP2.00
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114663
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
CID 106449734

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol?
The IUPAC name of 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol (CID 62114489) is 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol.
What is the SMILES notation for 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol?
The canonical SMILES for 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol is O=[N+]([O-])c1ccc(CNC2CC2)cc1OCCCCO.
What is the InChIKey of 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol?
The InChIKey is KVIBWMRLZCNVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-7-1-2-8-20-14-9-11(10-15-12-4-5-12)3-6-13(14)16(18)19/h3,6,9,12,15,17H,1-2,4-5,7-8,10H2.
What are the key properties of 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol?
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol has a molecular weight of 280.32 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol is sourced from PubChem (CID 62114489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).