(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride

C11H21Cl3N4O2 — CID 67434643

IUPAC(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCNC[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H18N4O2.3ClH/c12-5-6-14-8-10(13)7-9-1-3-11(4-2-9)15(16)17;;;/h1-4,10,14H,5-8,12-13H2;3*1H/t10-;;;/m0.../s1
InChIKeyMRAOIDDFUXPWHI-KAFJHEIMSA-N
MW347.67 g/mol
LogP1.28
Rot. Bonds7

About (2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride

(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride (PubChem CID 67434643) has the molecular formula C11H21Cl3N4O2 and a molecular weight of 347.67 g/mol. Its IUPAC name is (2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride.

Molecular Properties

Compound Name(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride
PubChem CID67434643
Molecular FormulaC11H21Cl3N4O2
Molecular Weight347.67 g/mol
Exact Mass346.07
IUPAC Name(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCNC[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H18N4O2.3ClH/c12-5-6-14-8-10(13)7-9-1-3-11(4-2-9)15(16)17;;;/h1-4,10,14H,5-8,12-13H2;3*1H/t10-;;;/m0.../s1
InChIKeyMRAOIDDFUXPWHI-KAFJHEIMSA-N
XLogP1.28
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
3-amino-4-(4-nitrophenyl)butanenitrile
CID 168957812
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
2-(4-nitrophenyl)ethylhydrazine;hydrochloride
CID 69415897
2-methyl-N-[3-(4-nitrophenyl)propyl]propan-1-amine
CID 62549184
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine
CID 152755042
3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine
CID 59068317

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride?
The IUPAC name of (2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride (CID 67434643) is (2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride.
What is the SMILES notation for (2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride?
The canonical SMILES for (2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride is Cl.Cl.Cl.NCCNC[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride?
The InChIKey is MRAOIDDFUXPWHI-KAFJHEIMSA-N. The full InChI is InChI=1S/C11H18N4O2.3ClH/c12-5-6-14-8-10(13)7-9-1-3-11(4-2-9)15(16)17;;;/h1-4,10,14H,5-8,12-13H2;3*1H/t10-;;;/m0.../s1.
What are the key properties of (2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride?
(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride has a molecular weight of 347.67 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride is sourced from PubChem (CID 67434643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).