1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine

C11H15ClN2O3 — CID 82708990

IUPAC1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
SMILESCC(C)CONCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O3/c1-8(2)7-17-13-6-9-5-10(14(15)16)3-4-11(9)12/h3-5,8,13H,6-7H2,1-2H3
InChIKeyPAPCWLKFDSLLFS-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.93
Rot. Bonds6

About 1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine

1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine (PubChem CID 82708990) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
PubChem CID82708990
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
SMILESCC(C)CONCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O3/c1-8(2)7-17-13-6-9-5-10(14(15)16)3-4-11(9)12/h3-5,8,13H,6-7H2,1-2H3
InChIKeyPAPCWLKFDSLLFS-UHFFFAOYSA-N
XLogP2.93
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 103917801
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine (CID 82708990) is 1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine is CC(C)CONCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine?
The InChIKey is PAPCWLKFDSLLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-8(2)7-17-13-6-9-5-10(14(15)16)3-4-11(9)12/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine?
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine has a molecular weight of 258.70 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine is sourced from PubChem (CID 82708990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).