(E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine

C9H12ClNO — CID 107899890

IUPAC(E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine
SMILESCc1ccc(CNC/C=C/Cl)o1
InChIInChI=1S/C9H12ClNO/c1-8-3-4-9(12-8)7-11-6-2-5-10/h2-5,11H,6-7H2,1H3/b5-2+
InChIKeyODRSCCWEJJGNOS-GORDUTHDSA-N
MW185.65 g/mol
LogP2.43
Rot. Bonds4

About (E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine

(E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine (PubChem CID 107899890) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is (E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine
PubChem CID107899890
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name(E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine
SMILESCc1ccc(CNC/C=C/Cl)o1
InChIInChI=1S/C9H12ClNO/c1-8-3-4-9(12-8)7-11-6-2-5-10/h2-5,11H,6-7H2,1H3/b5-2+
InChIKeyODRSCCWEJJGNOS-GORDUTHDSA-N
XLogP2.43
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5-methylfuran-2-yl)methylamino]methanol
CID 115229060
N-(methoxymethyl)-1-(5-methylfuran-2-yl)methanamine
CID 115258606
2-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine
CID 62523523
2-methyl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;hydrochloride
CID 50999742
N-[(3,5-dimethylphenyl)methyl]-1-(5-methylfuran-2-yl)methanamine
CID 55081933
N-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-(5-methylfuran-2-yl)methanamine
CID 115693305
N-[(5-methylfuran-2-yl)methyl]but-3-yn-1-amine
CID 63655471
1-(2-methylcyclopropyl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 115594065
2-N,2-N-dimethyl-1-N-[(5-methylfuran-2-yl)methyl]propane-1,2-diamine
CID 61044402
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
(Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid
CID 103249273
5-bromo-4-N-[(5-methylfuran-2-yl)methyl]pyridine-3,4-diamine
CID 103518052

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine (CID 107899890) is (E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine is Cc1ccc(CNC/C=C/Cl)o1.
What is the InChIKey of (E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is ODRSCCWEJJGNOS-GORDUTHDSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-8-3-4-9(12-8)7-11-6-2-5-10/h2-5,11H,6-7H2,1H3/b5-2+.
What are the key properties of (E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine?
(E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 185.65 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 107899890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).