1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine

C12H20N4O2 — CID 19793965

IUPAC1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine
SMILESCC(N)CN(CCN)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H20N4O2/c1-10(14)8-15(7-6-13)9-11-2-4-12(5-3-11)16(17)18/h2-5,10H,6-9,13-14H2,1H3
InChIKeyUIUASDJKUWPDHD-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.70
Rot. Bonds7

About 1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine

1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine (PubChem CID 19793965) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine
PubChem CID19793965
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine
SMILESCC(N)CN(CCN)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H20N4O2/c1-10(14)8-15(7-6-13)9-11-2-4-12(5-3-11)16(17)18/h2-5,10H,6-9,13-14H2,1H3
InChIKeyUIUASDJKUWPDHD-UHFFFAOYSA-N
XLogP0.70
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
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

N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
CID 119302700
(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide
CID 66568438
N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 66568364
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine
CID 142934474
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine?
The IUPAC name of 1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine (CID 19793965) is 1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine?
The canonical SMILES for 1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine is CC(N)CN(CCN)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine?
The InChIKey is UIUASDJKUWPDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-10(14)8-15(7-6-13)9-11-2-4-12(5-3-11)16(17)18/h2-5,10H,6-9,13-14H2,1H3.
What are the key properties of 1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine?
1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine has a molecular weight of 252.32 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 19793965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).