N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine

C16H26N2O3 — CID 63676494

IUPACN-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
SMILESCCCOc1cc(CC(NCC)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O3/c1-5-9-21-16-11-13(7-8-15(16)18(19)20)10-14(12(3)4)17-6-2/h7-8,11-12,14,17H,5-6,9-10H2,1-4H3
InChIKeyLVANSNVOYOXNLI-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.56
Rot. Bonds9

About N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine

N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine (PubChem CID 63676494) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
PubChem CID63676494
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC NameN-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
SMILESCCCOc1cc(CC(NCC)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O3/c1-5-9-21-16-11-13(7-8-15(16)18(19)20)10-14(12(3)4)17-6-2/h7-8,11-12,14,17H,5-6,9-10H2,1-4H3
InChIKeyLVANSNVOYOXNLI-UHFFFAOYSA-N
XLogP3.56
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.56
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'}

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Related Compounds

N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63201804
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine
CID 63676496
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine
CID 63677111
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 63676680
2-(3-ethoxy-4-nitrophenyl)-N-ethylpentan-3-amine
CID 63675914
1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine
CID 63676901
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine?
The IUPAC name of N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine (CID 63676494) is N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine is CCCOc1cc(CC(NCC)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine?
The InChIKey is LVANSNVOYOXNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-9-21-16-11-13(7-8-15(16)18(19)20)10-14(12(3)4)17-6-2/h7-8,11-12,14,17H,5-6,9-10H2,1-4H3.
What are the key properties of N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine?
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine has a molecular weight of 294.40 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine is sourced from PubChem (CID 63676494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).