(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine

C17H29N3O3 — CID 52858703

IUPAC(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
SMILESCCOc1ccc([N+](=O)[O-])cc1CNC[C@H](CC(C)C)N(C)C
InChIInChI=1S/C17H29N3O3/c1-6-23-17-8-7-15(20(21)22)10-14(17)11-18-12-16(19(4)5)9-13(2)3/h7-8,10,13,16,18H,6,9,11-12H2,1-5H3/t16-/m0/s1
InChIKeyGZRFSCQMAZJPQJ-INIZCTEOSA-N
MW323.44 g/mol
LogP3.06
Rot. Bonds10

About (2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine

(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine (PubChem CID 52858703) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
PubChem CID52858703
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
SMILESCCOc1ccc([N+](=O)[O-])cc1CNC[C@H](CC(C)C)N(C)C
InChIInChI=1S/C17H29N3O3/c1-6-23-17-8-7-15(20(21)22)10-14(17)11-18-12-16(19(4)5)9-13(2)3/h7-8,10,13,16,18H,6,9,11-12H2,1-5H3/t16-/m0/s1
InChIKeyGZRFSCQMAZJPQJ-INIZCTEOSA-N
XLogP3.06
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
CID 43207961
2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
CID 55148560
2-methyl-N-[[5-nitro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056756
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 111448495
N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 47091112
N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 79166849
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
N-[[2-(3-methylbut-3-enoxy)-5-nitrophenyl]methyl]ethanamine
CID 114471482
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine (CID 52858703) is (2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine is CCOc1ccc([N+](=O)[O-])cc1CNC[C@H](CC(C)C)N(C)C.
What is the InChIKey of (2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
The InChIKey is GZRFSCQMAZJPQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-6-23-17-8-7-15(20(21)22)10-14(17)11-18-12-16(19(4)5)9-13(2)3/h7-8,10,13,16,18H,6,9,11-12H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine has a molecular weight of 323.44 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 52858703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).