1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine

C13H23N3O2 — CID 103174073

IUPAC1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine
SMILESCOc1ccnc(CN(C)CCC(C)N)c1OC
InChIInChI=1S/C13H23N3O2/c1-10(14)6-8-16(2)9-11-13(18-4)12(17-3)5-7-15-11/h5,7,10H,6,8-9,14H2,1-4H3
InChIKeyLMFQEUKFSACFFF-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.27
Rot. Bonds7

About 1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine

1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine (PubChem CID 103174073) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine
PubChem CID103174073
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine
SMILESCOc1ccnc(CN(C)CCC(C)N)c1OC
InChIInChI=1S/C13H23N3O2/c1-10(14)6-8-16(2)9-11-13(18-4)12(17-3)5-7-15-11/h5,7,10H,6,8-9,14H2,1-4H3
InChIKeyLMFQEUKFSACFFF-UHFFFAOYSA-N
XLogP1.27
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[(3,4-dimethoxy-2-pyridinyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 103173267
3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile
CID 103172838
2-[[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]methyl]aniline
CID 103173297
3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 103173134
3-[(3,4-dimethoxy-2-pyridinyl)methyl-propan-2-ylamino]propan-1-ol
CID 103173812
N'-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-ethyl-2-methylpropane-1,3-diamine
CID 103172082
N'-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 103173261
1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199401
1-N-[(4-methoxy-3-methylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199383
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106045547
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid
CID 103173485

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine (CID 103174073) is 1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine is COc1ccnc(CN(C)CCC(C)N)c1OC.
What is the InChIKey of 1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine?
The InChIKey is LMFQEUKFSACFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(14)6-8-16(2)9-11-13(18-4)12(17-3)5-7-15-11/h5,7,10H,6,8-9,14H2,1-4H3.
What are the key properties of 1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine?
1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine has a molecular weight of 253.35 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 103174073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).