N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine

C15H24N2O3 — CID 62116061

IUPACN-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
SMILESCCCCCOc1cc(CNC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-4-5-6-9-20-15-10-13(11-16-12(2)3)7-8-14(15)17(18)19/h7-8,10,12,16H,4-6,9,11H2,1-3H3
InChIKeyXWGKBNBKLHMFLZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.66
Rot. Bonds9

About N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine

N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine (PubChem CID 62116061) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
PubChem CID62116061
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
SMILESCCCCCOc1cc(CNC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-4-5-6-9-20-15-10-13(11-16-12(2)3)7-8-14(15)17(18)19/h7-8,10,12,16H,4-6,9,11H2,1-3H3
InChIKeyXWGKBNBKLHMFLZ-UHFFFAOYSA-N
XLogP3.66
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 62116058
2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 79353177
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
N-[(3-but-2-ynoxy-4-nitrophenyl)methyl]propan-2-amine
CID 62309723
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine (CID 62116061) is N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine is CCCCCOc1cc(CNC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine?
The InChIKey is XWGKBNBKLHMFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-5-6-9-20-15-10-13(11-16-12(2)3)7-8-14(15)17(18)19/h7-8,10,12,16H,4-6,9,11H2,1-3H3.
What are the key properties of N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine?
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine has a molecular weight of 280.37 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 62116061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).