3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine

C14H26N2O — CID 55069522

IUPAC3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine
SMILESCCCNCCC(C)N(C)Cc1ccoc1C
InChIInChI=1S/C14H26N2O/c1-5-8-15-9-6-12(2)16(4)11-14-7-10-17-13(14)3/h7,10,12,15H,5-6,8-9,11H2,1-4H3
InChIKeyVOBUXWTZQUPOCF-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.80
Rot. Bonds8

About 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine

3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine (PubChem CID 55069522) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine
PubChem CID55069522
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine
SMILESCCCNCCC(C)N(C)Cc1ccoc1C
InChIInChI=1S/C14H26N2O/c1-5-8-15-9-6-12(2)16(4)11-14-7-10-17-13(14)3/h7,10,12,15H,5-6,8-9,11H2,1-4H3
InChIKeyVOBUXWTZQUPOCF-UHFFFAOYSA-N
XLogP2.80
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-ethyl-4-N-methyl-4-N-[(2-methylfuran-3-yl)methyl]pentane-1,4-diamine
CID 62411483
N-[[4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]phenyl]methyl]propan-1-amine
CID 62412365
2-N-methyl-2-N-[(2-methylfuran-3-yl)methyl]heptane-1,2-diamine
CID 61426720
N',N'-dimethyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]ethane-1,2-diamine
CID 55089418
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]propanamide
CID 61371044
N,2-dimethyl-N-[(2-methylfuran-3-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
CID 62412884
N-methyl-N-[(2-methylfuran-3-yl)methyl]hydroxylamine
CID 96732982
4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62412616
1-N-cyclopropyl-3-N,2-dimethyl-3-N-[(2-methylfuran-3-yl)methyl]butane-1,3-diamine
CID 79415031
N-(2-methoxyethyl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 62576056
3-N-ethyl-3-N-(furan-2-ylmethyl)-1-N-propylbutane-1,3-diamine
CID 62461756
3-chloro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-(propylaminomethyl)pyridin-2-amine
CID 62289802

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine (CID 55069522) is 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine is CCCNCCC(C)N(C)Cc1ccoc1C.
What is the InChIKey of 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine?
The InChIKey is VOBUXWTZQUPOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-5-8-15-9-6-12(2)16(4)11-14-7-10-17-13(14)3/h7,10,12,15H,5-6,8-9,11H2,1-4H3.
What are the key properties of 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine?
3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine has a molecular weight of 238.37 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1-N-propylbutane-1,3-diamine is sourced from PubChem (CID 55069522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).