N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine

C15H17ClN2O3 — CID 63745804

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine
SMILESCC(CCc1ccco1)NCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN2O3/c1-11(7-8-12-4-3-9-21-12)17-10-13-14(16)5-2-6-15(13)18(19)20/h2-6,9,11,17H,7-8,10H2,1H3
InChIKeyQESXSONXRCZQNR-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.95
Rot. Bonds7

About N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine

N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine (PubChem CID 63745804) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine
PubChem CID63745804
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine
SMILESCC(CCc1ccco1)NCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN2O3/c1-11(7-8-12-4-3-9-21-12)17-10-13-14(16)5-2-6-15(13)18(19)20/h2-6,9,11,17H,7-8,10H2,1H3
InChIKeyQESXSONXRCZQNR-UHFFFAOYSA-N
XLogP3.95
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine
CID 113466505
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804
4-(furan-2-yl)-N-[2-(4-nitrophenyl)ethyl]butan-2-amine
CID 61221200
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 115280686
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 63747162
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049187
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984
3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104953060
N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79582520

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine (CID 63745804) is N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine is CC(CCc1ccco1)NCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
The InChIKey is QESXSONXRCZQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-11(7-8-12-4-3-9-21-12)17-10-13-14(16)5-2-6-15(13)18(19)20/h2-6,9,11,17H,7-8,10H2,1H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine has a molecular weight of 308.76 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine is sourced from PubChem (CID 63745804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).