N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine

C16H22N2O3 — CID 114619650

IUPACN-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OC2C=CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O3/c1-12(2)17-11-13-8-9-16(15(10-13)18(19)20)21-14-6-4-3-5-7-14/h4,6,8-10,12,14,17H,3,5,7,11H2,1-2H3
InChIKeyXUMJKDSZAGHMPX-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.58
Rot. Bonds6

About N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine

N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine (PubChem CID 114619650) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine
PubChem CID114619650
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC NameN-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OC2C=CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O3/c1-12(2)17-11-13-8-9-16(15(10-13)18(19)20)21-14-6-4-3-5-7-14/h4,6,8-10,12,14,17H,3,5,7,11H2,1-2H3
InChIKeyXUMJKDSZAGHMPX-UHFFFAOYSA-N
XLogP3.58
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile
CID 113233610
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60881068
N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-2-amine
CID 114619873
N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
CID 63557345
N-[(4-cyclopentyloxy-3-nitrophenyl)methyl]-2-methoxyethanamine
CID 63058395
2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol
CID 60881807
1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 63930219
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
N-[(4-cyclohex-2-en-1-yloxy-3-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 107688657

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine?
The IUPAC name of N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine (CID 114619650) is N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine is CC(C)NCc1ccc(OC2C=CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine?
The InChIKey is XUMJKDSZAGHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(2)17-11-13-8-9-16(15(10-13)18(19)20)21-14-6-4-3-5-7-14/h4,6,8-10,12,14,17H,3,5,7,11H2,1-2H3.
What are the key properties of N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine?
N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine has a molecular weight of 290.36 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine is sourced from PubChem (CID 114619650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).