2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine

C15H21ClN2O2 — CID 79339085

IUPAC2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cc([N+](=O)[O-])ccc1Cl)C(C)C
InChIInChI=1S/C15H21ClN2O2/c1-4-7-17-10-13(11(2)3)8-12-9-14(18(19)20)5-6-15(12)16/h5-6,8-9,11,17H,4,7,10H2,1-3H3
InChIKeyRUNBVWVDXULMDZ-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.29
Rot. Bonds7

About 2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine

2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine (PubChem CID 79339085) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
PubChem CID79339085
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cc([N+](=O)[O-])ccc1Cl)C(C)C
InChIInChI=1S/C15H21ClN2O2/c1-4-7-17-10-13(11(2)3)8-12-9-14(18(19)20)5-6-15(12)16/h5-6,8-9,11,17H,4,7,10H2,1-3H3
InChIKeyRUNBVWVDXULMDZ-UHFFFAOYSA-N
XLogP4.29
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924
3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340914
2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine
CID 79328759
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
2-[(2-fluorophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79339795
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
CID 108820252
N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine
CID 79339304
N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine
CID 62337246
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
2-chloro-N-ethyl-5-nitroaniline
CID 43718971

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine (CID 79339085) is 2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine is CCCNCC(=Cc1cc([N+](=O)[O-])ccc1Cl)C(C)C.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
The InChIKey is RUNBVWVDXULMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-4-7-17-10-13(11(2)3)8-12-9-14(18(19)20)5-6-15(12)16/h5-6,8-9,11,17H,4,7,10H2,1-3H3.
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine has a molecular weight of 296.80 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 79339085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).