3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine

C15H23N3O3S — CID 70538402

IUPAC3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
SMILESCSC(=C[N+](=O)[O-])NCCCOc1cccc(CN(C)C)c1
InChIInChI=1S/C15H23N3O3S/c1-17(2)11-13-6-4-7-14(10-13)21-9-5-8-16-15(22-3)12-18(19)20/h4,6-7,10,12,16H,5,8-9,11H2,1-3H3
InChIKeyYOOXEDABRGKNFW-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.55
Rot. Bonds10

About 3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine

3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine (PubChem CID 70538402) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
PubChem CID70538402
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
SMILESCSC(=C[N+](=O)[O-])NCCCOc1cccc(CN(C)C)c1
InChIInChI=1S/C15H23N3O3S/c1-17(2)11-13-6-4-7-14(10-13)21-9-5-8-16-15(22-3)12-18(19)20/h4,6-7,10,12,16H,5,8-9,11H2,1-3H3
InChIKeyYOOXEDABRGKNFW-UHFFFAOYSA-N
XLogP2.55
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 67946533
(Z)-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N'-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 12816959
1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70572695
N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine
CID 88749784
1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70575271
N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid
CID 70547227
methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate
CID 54050323
N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
CID 54121033
2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine
CID 67946539
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine
CID 67946676

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
The IUPAC name of 3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine (CID 70538402) is 3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine is CSC(=C[N+](=O)[O-])NCCCOc1cccc(CN(C)C)c1.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
The InChIKey is YOOXEDABRGKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-17(2)11-13-6-4-7-14(10-13)21-9-5-8-16-15(22-3)12-18(19)20/h4,6-7,10,12,16H,5,8-9,11H2,1-3H3.
What are the key properties of 3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine has a molecular weight of 325.43 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine is sourced from PubChem (CID 70538402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).