1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine

C16H23N3O — CID 142084213

IUPAC1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine
SMILESC=C/C=C(\C=C)NCNc1ccc(C)c(NCOC)c1
InChIInChI=1S/C16H23N3O/c1-5-7-14(6-2)17-11-18-15-9-8-13(3)16(10-15)19-12-20-4/h5-10,17-19H,1-2,11-12H2,3-4H3/b14-7+
InChIKeySVXKLIHNEWNOTF-VGOFMYFVSA-N
MW273.38 g/mol
LogP3.23
Rot. Bonds9

About 1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine

1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine (PubChem CID 142084213) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine
PubChem CID142084213
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine
SMILESC=C/C=C(\C=C)NCNc1ccc(C)c(NCOC)c1
InChIInChI=1S/C16H23N3O/c1-5-7-14(6-2)17-11-18-15-9-8-13(3)16(10-15)19-12-20-4/h5-10,17-19H,1-2,11-12H2,3-4H3/b14-7+
InChIKeySVXKLIHNEWNOTF-VGOFMYFVSA-N
XLogP3.23
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine (CID 142084213) is 1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine is C=C/C=C(\C=C)NCNc1ccc(C)c(NCOC)c1.
What is the InChIKey of 1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine?
The InChIKey is SVXKLIHNEWNOTF-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H23N3O/c1-5-7-14(6-2)17-11-18-15-9-8-13(3)16(10-15)19-12-20-4/h5-10,17-19H,1-2,11-12H2,3-4H3/b14-7+.
What are the key properties of 1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine?
1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine has a molecular weight of 273.38 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 142084213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).