N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine

C15H20N2O2 — CID 106225040

IUPACN-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(CCC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O2/c1-4-8-15(16-13(5-2)6-3)12-9-7-10-14(11-12)17(18)19/h2,7,9-11,13,15-16H,4,6,8H2,1,3H3
InChIKeyKALXHPFSEVTGID-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.44
Rot. Bonds7

About N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine

N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine (PubChem CID 106225040) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine
PubChem CID106225040
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC NameN-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(CCC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O2/c1-4-8-15(16-13(5-2)6-3)12-9-7-10-14(11-12)17(18)19/h2,7,9-11,13,15-16H,4,6,8H2,1,3H3
InChIKeyKALXHPFSEVTGID-UHFFFAOYSA-N
XLogP3.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine
CID 64603611
N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine
CID 81393267
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
1-(3-nitrophenyl)butan-1-amine
CID 43200371
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
CID 106289625
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine
CID 115725515

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine?
The IUPAC name of N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine (CID 106225040) is N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine is C#CC(CC)NC(CCC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine?
The InChIKey is KALXHPFSEVTGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-8-15(16-13(5-2)6-3)12-9-7-10-14(11-12)17(18)19/h2,7,9-11,13,15-16H,4,6,8H2,1,3H3.
What are the key properties of N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine?
N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine has a molecular weight of 260.34 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine is sourced from PubChem (CID 106225040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).