(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride

C13H19ClN2O4 — CID 171233083

IUPAC(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
SMILESCOc1cc([C@@H](N)C2CCC2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-18-11-6-9(13(14)8-4-3-5-8)10(15(16)17)7-12(11)19-2;/h6-8,13H,3-5,14H2,1-2H3;1H/t13-;/m0./s1
InChIKeyCIRNCLNVMTWXDA-ZOWNYOTGSA-N
MW302.76 g/mol
LogP2.83
Rot. Bonds5

About (S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride

(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride (PubChem CID 171233083) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is (S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
PubChem CID171233083
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
SMILESCOc1cc([C@@H](N)C2CCC2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-18-11-6-9(13(14)8-4-3-5-8)10(15(16)17)7-12(11)19-2;/h6-8,13H,3-5,14H2,1-2H3;1H/t13-;/m0./s1
InChIKeyCIRNCLNVMTWXDA-ZOWNYOTGSA-N
XLogP2.83
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.83
H-Bond Donors ≤ 51
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

(R)-cyclohexyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171213468
1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 171282438
4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208100
(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225599
3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
CID 171206456
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
(R)-cyclohexyl-(2-fluoro-4,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171213992
(S)-cyclohexyl-(2-fluoro-4,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171233620
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311935
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477

Frequently Asked Questions

What is the IUPAC name of (S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride?
The IUPAC name of (S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride (CID 171233083) is (S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride.
What is the SMILES notation for (S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride?
The canonical SMILES for (S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride is COc1cc([C@@H](N)C2CCC2)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of (S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride?
The InChIKey is CIRNCLNVMTWXDA-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/c1-18-11-6-9(13(14)8-4-3-5-8)10(15(16)17)7-12(11)19-2;/h6-8,13H,3-5,14H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of (S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride?
(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride is sourced from PubChem (CID 171233083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).