2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid

C17H19ClN2O5 — CID 122044068

IUPAC2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)O
InChIInChI=1S/C17H19ClN2O5/c1-10(2)7-15(17(21)22)19-9-12-4-6-16(25-12)13-5-3-11(20(23)24)8-14(13)18/h3-6,8,10,15,19H,7,9H2,1-2H3,(H,21,22)
InChIKeyXBABSQJCHHDGRL-UHFFFAOYSA-N
MW366.80 g/mol
LogP4.10
Rot. Bonds8

About 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid

2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid (PubChem CID 122044068) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
PubChem CID122044068
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)O
InChIInChI=1S/C17H19ClN2O5/c1-10(2)7-15(17(21)22)19-9-12-4-6-16(25-12)13-5-3-11(20(23)24)8-14(13)18/h3-6,8,10,15,19H,7,9H2,1-2H3,(H,21,22)
InChIKeyXBABSQJCHHDGRL-UHFFFAOYSA-N
XLogP4.10
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 66528004
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
CID 63085115
N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide
CID 119107890
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide
CID 119108321
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-ethoxyethanamine
CID 119108100
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882407
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine
CID 119107901
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
CID 119107664

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid (CID 122044068) is 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)O.
What is the InChIKey of 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid?
The InChIKey is XBABSQJCHHDGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c1-10(2)7-15(17(21)22)19-9-12-4-6-16(25-12)13-5-3-11(20(23)24)8-14(13)18/h3-6,8,10,15,19H,7,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid?
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid has a molecular weight of 366.80 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122044068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).