1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine

C13H22N2O2 — CID 83957273

IUPAC1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine
SMILESCCC(N)CNCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H22N2O2/c1-4-11(14)9-15-8-10-5-6-12(16-2)13(7-10)17-3/h5-7,11,15H,4,8-9,14H2,1-3H3
InChIKeyNNSBWOVMUHIICZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.53
Rot. Bonds7

About 1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine

1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine (PubChem CID 83957273) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine
PubChem CID83957273
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine
SMILESCCC(N)CNCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H22N2O2/c1-4-11(14)9-15-8-10-5-6-12(16-2)13(7-10)17-3/h5-7,11,15H,4,8-9,14H2,1-3H3
InChIKeyNNSBWOVMUHIICZ-UHFFFAOYSA-N
XLogP1.53
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
CID 60886428
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436
N'-[(3,4-dimethoxyphenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441147
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 4717598
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 65024222
2-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115592709
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-ethylbutan-1-amine
CID 115581156
3-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119766
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 22226486
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763989
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 22026275
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657358

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine?
The IUPAC name of 1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine (CID 83957273) is 1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine.
What is the SMILES notation for 1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine?
The canonical SMILES for 1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine is CCC(N)CNCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine?
The InChIKey is NNSBWOVMUHIICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-11(14)9-15-8-10-5-6-12(16-2)13(7-10)17-3/h5-7,11,15H,4,8-9,14H2,1-3H3.
What are the key properties of 1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine?
1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine has a molecular weight of 238.33 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine is sourced from PubChem (CID 83957273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).