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

C14H20N2O3 — CID 55067763

IUPACN-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine
SMILESC=CC(C)Oc1ccc(CNCCC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-4-8-15-10-12-6-7-14(19-11(3)5-2)13(9-12)16(17)18/h5-7,9,11,15H,2,4,8,10H2,1,3H3
InChIKeyTYPDOJRFGPQWTC-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.05
Rot. Bonds8

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

N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine (PubChem CID 55067763) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine
PubChem CID55067763
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC NameN-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine
SMILESC=CC(C)Oc1ccc(CNCCC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-4-8-15-10-12-6-7-14(19-11(3)5-2)13(9-12)16(17)18/h5-7,9,11,15H,2,4,8,10H2,1,3H3
InChIKeyTYPDOJRFGPQWTC-UHFFFAOYSA-N
XLogP3.05
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 65365601
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide
CID 63056530
N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine
CID 63045158
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[(4-but-3-en-2-yloxy-3-methoxyphenyl)methyl]ethanamine
CID 62388608
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60881068
2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
CID 62901529
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009

Frequently Asked Questions

What is the IUPAC name of N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine (CID 55067763) is N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine is C=CC(C)Oc1ccc(CNCCC)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine?
The InChIKey is TYPDOJRFGPQWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-8-15-10-12-6-7-14(19-11(3)5-2)13(9-12)16(17)18/h5-7,9,11,15H,2,4,8,10H2,1,3H3.
What are the key properties of N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine?
N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine has a molecular weight of 264.33 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine is sourced from PubChem (CID 55067763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).