1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol

C16H18N2O4 — CID 5000056

IUPAC1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
SMILESCN(CC(O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-17(13-5-3-2-4-6-13)11-15(19)12-22-16-9-7-14(8-10-16)18(20)21/h2-10,15,19H,11-12H2,1H3
InChIKeyRZAYKJVZDRRATB-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.47
Rot. Bonds7

About 1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol

1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 5000056) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
PubChem CID5000056
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
SMILESCN(CC(O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-17(13-5-3-2-4-6-13)11-15(19)12-22-16-9-7-14(8-10-16)18(20)21/h2-10,15,19H,11-12H2,1H3
InChIKeyRZAYKJVZDRRATB-UHFFFAOYSA-N
XLogP2.47
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.47
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

(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760
(2S)-1-(N-methylanilino)-3-phenoxypropan-2-ol
CID 10934135
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324318
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
(2R)-1-[methyl-[2-(N-methylanilino)ethyl]amino]-3-phenoxypropan-2-ol
CID 98787204
1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 110168545

Frequently Asked Questions

What is the IUPAC name of 1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol (CID 5000056) is 1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol is CN(CC(O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is RZAYKJVZDRRATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-17(13-5-3-2-4-6-13)11-15(19)12-22-16-9-7-14(8-10-16)18(20)21/h2-10,15,19H,11-12H2,1H3.
What are the key properties of 1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol?
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 302.33 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 5000056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).