N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine

C13H21N3O3 — CID 80724901

IUPACN-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
SMILESCOc1cc(NCCN(C)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-10(2)15(3)6-5-14-11-7-12(16(17)18)9-13(8-11)19-4/h7-10,14H,5-6H2,1-4H3
InChIKeyOEOGHTUAGZMNCR-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.36
Rot. Bonds7

About N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine

N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine (PubChem CID 80724901) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
PubChem CID80724901
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
SMILESCOc1cc(NCCN(C)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-10(2)15(3)6-5-14-11-7-12(16(17)18)9-13(8-11)19-4/h7-10,14H,5-6H2,1-4H3
InChIKeyOEOGHTUAGZMNCR-UHFFFAOYSA-N
XLogP2.36
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.36
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-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234
2-(3-methoxy-5-nitroanilino)ethanesulfonamide
CID 80724085
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
CID 80744282
2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
CID 80737861
N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103828442

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine (CID 80724901) is N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine is COc1cc(NCCN(C)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is OEOGHTUAGZMNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(2)15(3)6-5-14-11-7-12(16(17)18)9-13(8-11)19-4/h7-10,14H,5-6H2,1-4H3.
What are the key properties of N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 80724901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).