3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol

C14H22N2O4 — CID 81165975

IUPAC3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
SMILESCOc1cc(CN(CCCO)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-11(2)15(5-4-6-17)10-12-7-13(16(18)19)9-14(8-12)20-3/h7-9,11,17H,4-6,10H2,1-3H3
InChIKeyPWPXHGHBICDIDB-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.20
Rot. Bonds8

About 3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol

3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol (PubChem CID 81165975) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
PubChem CID81165975
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
SMILESCOc1cc(CN(CCCO)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-11(2)15(5-4-6-17)10-12-7-13(16(18)19)9-14(8-12)20-3/h7-9,11,17H,4-6,10H2,1-3H3
InChIKeyPWPXHGHBICDIDB-UHFFFAOYSA-N
XLogP2.20
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol
CID 102848414
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol
CID 107203458
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362
N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 81154749
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 62209172
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
CID 81166191

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol (CID 81165975) is 3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol is COc1cc(CN(CCCO)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol?
The InChIKey is PWPXHGHBICDIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-11(2)15(5-4-6-17)10-12-7-13(16(18)19)9-14(8-12)20-3/h7-9,11,17H,4-6,10H2,1-3H3.
What are the key properties of 3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol?
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 81165975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).