N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine

C16H25N3O3 — CID 175450507

IUPACN-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine
SMILESCOC(OC)C(CC1CCOCC1)=NNc1ccc(C)cn1
InChIInChI=1S/C16H25N3O3/c1-12-4-5-15(17-11-12)19-18-14(16(20-2)21-3)10-13-6-8-22-9-7-13/h4-5,11,13,16H,6-10H2,1-3H3,(H,17,19)
InChIKeyNFKLHLKZQLJXFQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.59
Rot. Bonds7

About N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine

N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine (PubChem CID 175450507) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine.

Molecular Properties

Compound NameN-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine
PubChem CID175450507
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC NameN-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine
SMILESCOC(OC)C(CC1CCOCC1)=NNc1ccc(C)cn1
InChIInChI=1S/C16H25N3O3/c1-12-4-5-15(17-11-12)19-18-14(16(20-2)21-3)10-13-6-8-22-9-7-13/h4-5,11,13,16H,6-10H2,1-3H3,(H,17,19)
InChIKeyNFKLHLKZQLJXFQ-UHFFFAOYSA-N
XLogP2.59
TPSA64.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine?
The IUPAC name of N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine (CID 175450507) is N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine.
What is the SMILES notation for N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine?
The canonical SMILES for N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine is COC(OC)C(CC1CCOCC1)=NNc1ccc(C)cn1.
What is the InChIKey of N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine?
The InChIKey is NFKLHLKZQLJXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12-4-5-15(17-11-12)19-18-14(16(20-2)21-3)10-13-6-8-22-9-7-13/h4-5,11,13,16H,6-10H2,1-3H3,(H,17,19).
What are the key properties of N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine?
N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine has a molecular weight of 307.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,1-dimethoxy-3-(oxan-4-yl)propan-2-ylidene]amino]-5-methylpyridin-2-amine is sourced from PubChem (CID 175450507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).