3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol

C17H20N2O3 — CID 111489282

IUPAC3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(CCO)c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-18(13-15-9-5-6-10-17(15)19(21)22)16(11-12-20)14-7-3-2-4-8-14/h2-10,16,20H,11-13H2,1H3
InChIKeyIOEQOWOODBKXSL-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.15
Rot. Bonds7

About 3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol

3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol (PubChem CID 111489282) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol
PubChem CID111489282
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(CCO)c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-18(13-15-9-5-6-10-17(15)19(21)22)16(11-12-20)14-7-3-2-4-8-14/h2-10,16,20H,11-13H2,1H3
InChIKeyIOEQOWOODBKXSL-UHFFFAOYSA-N
XLogP3.15
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-(2-nitrophenyl)acetamide
CID 27230247
3-[(2,5-dimethoxyphenyl)methyl-methylamino]-3-phenylpropan-1-ol
CID 111489124
3-[methyl(thiophen-2-ylmethyl)amino]-3-phenylpropan-1-ol
CID 75514970
3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide
CID 94752505
N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 42957856
(3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol
CID 144767871
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
CID 80542921

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol?
The IUPAC name of 3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol (CID 111489282) is 3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for 3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for 3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol is CN(Cc1ccccc1[N+](=O)[O-])C(CCO)c1ccccc1.
What is the InChIKey of 3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol?
The InChIKey is IOEQOWOODBKXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-18(13-15-9-5-6-10-17(15)19(21)22)16(11-12-20)14-7-3-2-4-8-14/h2-10,16,20H,11-13H2,1H3.
What are the key properties of 3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol?
3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol has a molecular weight of 300.36 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 111489282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).