butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium

C25H37N2O3+ — CID 70392929

IUPACbutan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium
SMILESCCC[N+](CCC)(CCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(C)CC
InChIInChI=1S/C25H37N2O3/c1-5-16-27(17-6-2,21(4)7-3)18-15-22-13-14-25(24(19-22)26(28)29)30-20-23-11-9-8-10-12-23/h8-14,19,21H,5-7,15-18,20H2,1-4H3/q+1
InChIKeyNGDVHWZWUGUEAN-UHFFFAOYSA-N
MW413.58 g/mol
LogP6.15
Rot. Bonds13

About butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium

butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium (PubChem CID 70392929) has the molecular formula C25H37N2O3+ and a molecular weight of 413.58 g/mol. Its IUPAC name is butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium.

Molecular Properties

Compound Namebutan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium
PubChem CID70392929
Molecular FormulaC25H37N2O3+
Molecular Weight413.58 g/mol
Exact Mass413.28
IUPAC Namebutan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium
SMILESCCC[N+](CCC)(CCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(C)CC
InChIInChI=1S/C25H37N2O3/c1-5-16-27(17-6-2,21(4)7-3)18-15-22-13-14-25(24(19-22)26(28)29)30-20-23-11-9-8-10-12-23/h8-14,19,21H,5-7,15-18,20H2,1-4H3/q+1
InChIKeyNGDVHWZWUGUEAN-UHFFFAOYSA-N
XLogP6.15
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 54404368
4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine
CID 70392196
2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
CID 54125663
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene
CID 66988863
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-ethyl-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65490146
4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline
CID 70411446
4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
CID 54250419
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium?
The IUPAC name of butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium (CID 70392929) is butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium.
What is the SMILES notation for butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium?
The canonical SMILES for butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium is CCC[N+](CCC)(CCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(C)CC.
What is the InChIKey of butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium?
The InChIKey is NGDVHWZWUGUEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N2O3/c1-5-16-27(17-6-2,21(4)7-3)18-15-22-13-14-25(24(19-22)26(28)29)30-20-23-11-9-8-10-12-23/h8-14,19,21H,5-7,15-18,20H2,1-4H3/q+1.
What are the key properties of butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium?
butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium has a molecular weight of 413.58 g/mol, XLogP of 6.15, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium is sourced from PubChem (CID 70392929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).