(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride

C9H14ClN3O2 — CID 171217794

IUPAC(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2.ClH/c10-6-5-8(11)7-3-1-2-4-9(7)12(13)14;/h1-4,8H,5-6,10-11H2;1H/t8-;/m0./s1
InChIKeyQBIWPYBLFKAKRS-QRPNPIFTSA-N
MW231.68 g/mol
LogP1.37
Rot. Bonds4

About (1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride

(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride (PubChem CID 171217794) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is (1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
PubChem CID171217794
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2.ClH/c10-6-5-8(11)7-3-1-2-4-9(7)12(13)14;/h1-4,8H,5-6,10-11H2;1H/t8-;/m0./s1
InChIKeyQBIWPYBLFKAKRS-QRPNPIFTSA-N
XLogP1.37
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.37
H-Bond Donors ≤ 52
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

(1R)-1-(2-nitrophenyl)butane-1,4-diamine
CID 171198283
3-amino-3-(2-nitrophenyl)propan-1-ol;hydrochloride
CID 170874460
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
CID 171225953
(R)-cyclopropyl-(2-nitrophenyl)methanamine;hydrochloride
CID 171198305
(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
CID 171260885
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
N'-methyl-N'-[1-(2-nitrophenyl)ethyl]ethane-1,2-diamine
CID 62682589
(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 66516496

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride (CID 171217794) is (1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride is Cl.NCC[C@H](N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride?
The InChIKey is QBIWPYBLFKAKRS-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H13N3O2.ClH/c10-6-5-8(11)7-3-1-2-4-9(7)12(13)14;/h1-4,8H,5-6,10-11H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride?
(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171217794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).