N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine

C14H26N2O — CID 61426899

IUPACN-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine
SMILESCc1occc1CN(C)CCCNC(C)(C)C
InChIInChI=1S/C14H26N2O/c1-12-13(7-10-17-12)11-16(5)9-6-8-15-14(2,3)4/h7,10,15H,6,8-9,11H2,1-5H3
InChIKeyFLROFCGVJIJPQT-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.80
Rot. Bonds6

About N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine

N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine (PubChem CID 61426899) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine
PubChem CID61426899
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC NameN-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine
SMILESCc1occc1CN(C)CCCNC(C)(C)C
InChIInChI=1S/C14H26N2O/c1-12-13(7-10-17-12)11-16(5)9-6-8-15-14(2,3)4/h7,10,15H,6,8-9,11H2,1-5H3
InChIKeyFLROFCGVJIJPQT-UHFFFAOYSA-N
XLogP2.80
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

N,N'-dimethyl-N'-[(2-methylfuran-3-yl)methyl]butane-1,4-diamine
CID 61424069
N',N'-dimethyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]ethane-1,2-diamine
CID 55089418
N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
CID 60851524
N'-methyl-N'-[(2-methylfuran-3-yl)methyl]-N-(2-methylphenyl)ethane-1,2-diamine
CID 62558966
3-azido-N-methyl-N-[(2-methylfuran-3-yl)methyl]propan-1-amine
CID 61426945
N-(2-methoxyethyl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 62576056
N'-methyl-N'-[(2-methylfuran-3-yl)methyl]-N-(3-methylphenyl)ethane-1,2-diamine
CID 62558100
3-[methyl-[(2-methylfuran-3-yl)methyl]amino]propanehydrazide
CID 63578941
N-(3-fluorophenyl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 62558790
N-tert-butyl-N'-methyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 60850476
2-methyl-1-[methyl-[(2-methylfuran-3-yl)methyl]amino]butan-2-ol
CID 114495435
N-tert-butyl-N'-(furan-3-ylmethyl)-N'-methylbutane-1,4-diamine
CID 55072235

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine?
The IUPAC name of N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine (CID 61426899) is N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine is Cc1occc1CN(C)CCCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine?
The InChIKey is FLROFCGVJIJPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-12-13(7-10-17-12)11-16(5)9-6-8-15-14(2,3)4/h7,10,15H,6,8-9,11H2,1-5H3.
What are the key properties of N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine?
N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine has a molecular weight of 238.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 61426899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).