3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine

C12H14N2O — CID 62525026

IUPAC3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine
SMILESCc1ccc(CNc2cccc(N)c2)o1
InChIInChI=1S/C12H14N2O/c1-9-5-6-12(15-9)8-14-11-4-2-3-10(13)7-11/h2-7,14H,8,13H2,1H3
InChIKeyOVGACYMYUOXRTK-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.78
Rot. Bonds3

About 3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine

3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine (PubChem CID 62525026) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine
PubChem CID62525026
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine
SMILESCc1ccc(CNc2cccc(N)c2)o1
InChIInChI=1S/C12H14N2O/c1-9-5-6-12(15-9)8-14-11-4-2-3-10(13)7-11/h2-7,14H,8,13H2,1H3
InChIKeyOVGACYMYUOXRTK-UHFFFAOYSA-N
XLogP2.78
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Furfuryl-3-(3-nitrophenyl)urea
CID 239941
N-[4-(diethylamino)phenyl]-2-furancarboxamide
CID 675057
1-Furfuryl-3-phenyl-2-thiourea
CID 689750
N-[(furan-2-yl)methyl]aniline
CID 57541
4-chloro-N-(furan-2-ylmethyl)aniline
CID 968932
N-(3-Amino-phenyl)-N'-furan-2-ylmethyl-succinamide
CID 859436
N-[3-(dimethylamino)phenyl]furan-2-carboxamide
CID 2320402
N-(3-anilino-3-oxopropyl)furan-2-carboxamide
CID 4817014
N-(furan-2-ylmethyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide
CID 16293711
1-(Furan-2-ylmethyl)-3-(2-methoxyphenyl)urea
CID 239709
N-(3-aminophenyl)-2-furamide
CID 721117
4-({[(furan-2-yl)methyl]amino}methyl)-N,N-dimethylaniline
CID 776373

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine (CID 62525026) is 3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine is Cc1ccc(CNc2cccc(N)c2)o1.
What is the InChIKey of 3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine?
The InChIKey is OVGACYMYUOXRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9-5-6-12(15-9)8-14-11-4-2-3-10(13)7-11/h2-7,14H,8,13H2,1H3.
What are the key properties of 3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine?
3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine has a molecular weight of 202.26 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 62525026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).