(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine

C14H18N2O4 — CID 171228079

IUPAC(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
SMILESN[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)C1CCCCC1
InChIInChI=1S/C14H18N2O4/c15-14(9-4-2-1-3-5-9)10-6-12-13(20-8-19-12)7-11(10)16(17)18/h6-7,9,14H,1-5,8,15H2/t14-/m0/s1
InChIKeyCTTWRCTUXRRBEB-AWEZNQCLSA-N
MW278.31 g/mol
LogP2.90
Rot. Bonds3

About (S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine

(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine (PubChem CID 171228079) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine.

Molecular Properties

Compound Name(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
PubChem CID171228079
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
SMILESN[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)C1CCCCC1
InChIInChI=1S/C14H18N2O4/c15-14(9-4-2-1-3-5-9)10-6-12-13(20-8-19-12)7-11(10)16(17)18/h6-7,9,14H,1-5,8,15H2/t14-/m0/s1
InChIKeyCTTWRCTUXRRBEB-AWEZNQCLSA-N
XLogP2.90
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.90
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

cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 177352286
(R)-cyclohexyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171213468
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171233083
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
CID 171255475
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088
(R)-cyclobutyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171206077
(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171208481

Frequently Asked Questions

What is the IUPAC name of (S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine?
The IUPAC name of (S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine (CID 171228079) is (S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine.
What is the SMILES notation for (S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine?
The canonical SMILES for (S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine is N[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)C1CCCCC1.
What is the InChIKey of (S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine?
The InChIKey is CTTWRCTUXRRBEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-14(9-4-2-1-3-5-9)10-6-12-13(20-8-19-12)7-11(10)16(17)18/h6-7,9,14H,1-5,8,15H2/t14-/m0/s1.
What are the key properties of (S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine?
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine has a molecular weight of 278.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine is sourced from PubChem (CID 171228079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).