N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine

C14H18N2O3 — CID 106229963

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O3/c1-4-6-12(5-2)15-10-11-7-8-14(19-3)13(9-11)16(17)18/h2,7-9,12,15H,4,6,10H2,1,3H3
InChIKeyKFENCKSWJMCBGW-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.49
Rot. Bonds7

About N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine

N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine (PubChem CID 106229963) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
PubChem CID106229963
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O3/c1-4-6-12(5-2)15-10-11-7-8-14(19-3)13(9-11)16(17)18/h2,7-9,12,15H,4,6,10H2,1,3H3
InChIKeyKFENCKSWJMCBGW-UHFFFAOYSA-N
XLogP2.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol
CID 103707788
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229685
N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine
CID 106225233
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine (CID 106229963) is N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine?
The InChIKey is KFENCKSWJMCBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-6-12(5-2)15-10-11-7-8-14(19-3)13(9-11)16(17)18/h2,7-9,12,15H,4,6,10H2,1,3H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine?
N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine has a molecular weight of 262.31 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106229963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).