N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine

C15H22N2O4 — CID 106929182

IUPACN-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc([N+](=O)[O-])ccc1OCOCC1CC1
InChIInChI=1S/C15H22N2O4/c1-2-7-16-9-13-8-14(17(18)19)5-6-15(13)21-11-20-10-12-3-4-12/h5-6,8,12,16H,2-4,7,9-11H2,1H3
InChIKeyZDNRNPSTVPYYGG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.86
Rot. Bonds10

About N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine

N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine (PubChem CID 106929182) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine
PubChem CID106929182
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc([N+](=O)[O-])ccc1OCOCC1CC1
InChIInChI=1S/C15H22N2O4/c1-2-7-16-9-13-8-14(17(18)19)5-6-15(13)21-11-20-10-12-3-4-12/h5-6,8,12,16H,2-4,7,9-11H2,1H3
InChIKeyZDNRNPSTVPYYGG-UHFFFAOYSA-N
XLogP2.86
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 82925925
N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747
3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one
CID 60888256
2-(cyclopropylmethoxymethyl)-4-nitro-N-propylaniline
CID 62194303
N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60888640
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[[2-(cyclopropylmethoxymethoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 106929257
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine (CID 106929182) is N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine is CCCNCc1cc([N+](=O)[O-])ccc1OCOCC1CC1.
What is the InChIKey of N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine?
The InChIKey is ZDNRNPSTVPYYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-7-16-9-13-8-14(17(18)19)5-6-15(13)21-11-20-10-12-3-4-12/h5-6,8,12,16H,2-4,7,9-11H2,1H3.
What are the key properties of N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine?
N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine has a molecular weight of 294.35 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine is sourced from PubChem (CID 106929182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).