(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride

C11H15ClN2O2 — CID 171226525

IUPAC(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
SMILESCc1ccc([C@@H](N)C2CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H14N2O2.ClH/c1-7-2-3-9(6-10(7)13(14)15)11(12)8-4-5-8;/h2-3,6,8,11H,4-5,12H2,1H3;1H/t11-;/m0./s1
InChIKeyJOLRUPPJHNDKFL-MERQFXBCSA-N
MW242.71 g/mol
LogP2.73
Rot. Bonds3

About (S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride

(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride (PubChem CID 171226525) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is (S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
PubChem CID171226525
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
SMILESCc1ccc([C@@H](N)C2CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H14N2O2.ClH/c1-7-2-3-9(6-10(7)13(14)15)11(12)8-4-5-8;/h2-3,6,8,11H,4-5,12H2,1H3;1H/t11-;/m0./s1
InChIKeyJOLRUPPJHNDKFL-MERQFXBCSA-N
XLogP2.73
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride
CID 171219479
(R)-(4-bromo-3-nitrophenyl)-cyclopropylmethanamine;hydrochloride
CID 171206245
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine
CID 171225820
(R)-(4-chloro-3-nitrophenyl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314399
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
CID 158735382
CID 158735382
[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
CID 4830676
N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
CID 43718375
(3,4-dimethylphenyl)-(4-methylcyclohexyl)methanamine
CID 62549202
(R)-cyclohexyl-(3,4-dimethylphenyl)methanamine;hydrochloride
CID 171200491

Frequently Asked Questions

What is the IUPAC name of (S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride?
The IUPAC name of (S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride (CID 171226525) is (S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride.
What is the SMILES notation for (S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride?
The canonical SMILES for (S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride is Cc1ccc([C@@H](N)C2CC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride?
The InChIKey is JOLRUPPJHNDKFL-MERQFXBCSA-N. The full InChI is InChI=1S/C11H14N2O2.ClH/c1-7-2-3-9(6-10(7)13(14)15)11(12)8-4-5-8;/h2-3,6,8,11H,4-5,12H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride?
(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride has a molecular weight of 242.71 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride is sourced from PubChem (CID 171226525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).