1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol

C19H24N2O4 — CID 138960109

IUPAC1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol
SMILESCCC(NCC(O)COc1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1
InChIInChI=1S/C19H24N2O4/c1-3-19(15-6-4-14(2)5-7-15)20-12-17(22)13-25-18-10-8-16(9-11-18)21(23)24/h4-11,17,19-20,22H,3,12-13H2,1-2H3
InChIKeyONGSSOFCKMGSPO-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.38
Rot. Bonds9

About 1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol

1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 138960109) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol
PubChem CID138960109
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol
SMILESCCC(NCC(O)COc1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1
InChIInChI=1S/C19H24N2O4/c1-3-19(15-6-4-14(2)5-7-15)20-12-17(22)13-25-18-10-8-16(9-11-18)21(23)24/h4-11,17,19-20,22H,3,12-13H2,1-2H3
InChIKeyONGSSOFCKMGSPO-UHFFFAOYSA-N
XLogP3.38
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.38
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

1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride
CID 138960102
1-[1-(4-methylphenyl)propylamino]-3-(4-propylphenoxy)propan-2-ol
CID 138960105
1-[1-(4-methylphenyl)propylamino]butan-2-ol
CID 115899605
1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111244073
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol
CID 41474772
1-(2-chlorophenoxy)-3-[1-(4-methylphenyl)propylamino]propan-2-ol;hydrochloride
CID 138960082
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol (CID 138960109) is 1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol is CCC(NCC(O)COc1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is ONGSSOFCKMGSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-3-19(15-6-4-14(2)5-7-15)20-12-17(22)13-25-18-10-8-16(9-11-18)21(23)24/h4-11,17,19-20,22H,3,12-13H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol?
1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 344.41 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 138960109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).