(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine

C15H24N4O3 — CID 67946533

IUPAC(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCN/C(=C/[N+](=O)[O-])NCCCOc1cccc(CN(C)C)c1
InChIInChI=1S/C15H24N4O3/c1-16-15(12-19(20)21)17-8-5-9-22-14-7-4-6-13(10-14)11-18(2)3/h4,6-7,10,12,16-17H,5,8-9,11H2,1-3H3/b15-12-
InChIKeyIJWPLVPRFDHUGL-QINSGFPZSA-N
MW308.38 g/mol
LogP1.40
Rot. Bonds10

About (Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine

(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 67946533) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID67946533
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCN/C(=C/[N+](=O)[O-])NCCCOc1cccc(CN(C)C)c1
InChIInChI=1S/C15H24N4O3/c1-16-15(12-19(20)21)17-8-5-9-22-14-7-4-6-13(10-14)11-18(2)3/h4,6-7,10,12,16-17H,5,8-9,11H2,1-3H3/b15-12-
InChIKeyIJWPLVPRFDHUGL-QINSGFPZSA-N
XLogP1.40
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
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

1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70572695
(Z)-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N'-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 12816959
3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
CID 70538402
1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine
CID 67946539
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
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine
CID 88749784
N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine
CID 67946676
2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
CID 54121033
1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70505503
methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate
CID 54050323

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of (Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 67946533) is (Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine is CN/C(=C/[N+](=O)[O-])NCCCOc1cccc(CN(C)C)c1.
What is the InChIKey of (Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is IJWPLVPRFDHUGL-QINSGFPZSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-16-15(12-19(20)21)17-8-5-9-22-14-7-4-6-13(10-14)11-18(2)3/h4,6-7,10,12,16-17H,5,8-9,11H2,1-3H3/b15-12-.
What are the key properties of (Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 308.38 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 67946533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).