(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine

C17H20N2O3 — CID 27119840

IUPAC(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
SMILESCOc1cccc(CN(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H20N2O3/c1-13(15-7-5-8-16(11-15)19(20)21)18(2)12-14-6-4-9-17(10-14)22-3/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyOKSBJOKOCKEELE-ZDUSSCGKSA-N
MW300.36 g/mol
LogP3.80
Rot. Bonds6

About (1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine

(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine (PubChem CID 27119840) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
PubChem CID27119840
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
SMILESCOc1cccc(CN(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H20N2O3/c1-13(15-7-5-8-16(11-15)19(20)21)18(2)12-14-6-4-9-17(10-14)22-3/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyOKSBJOKOCKEELE-ZDUSSCGKSA-N
XLogP3.80
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
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-ethyl-1-(3-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 60508907
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016
(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 2656706
N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 112841430
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 95785853
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
CID 56553545
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine?
The IUPAC name of (1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine (CID 27119840) is (1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine is COc1cccc(CN(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine?
The InChIKey is OKSBJOKOCKEELE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-13(15-7-5-8-16(11-15)19(20)21)18(2)12-14-6-4-9-17(10-14)22-3/h4-11,13H,12H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine?
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine has a molecular weight of 300.36 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 27119840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).