6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride

C10H16ClN3O3 — CID 171255273

IUPAC6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride
SMILESCc1ccc([C@@H](N)CCN)c(O)c1[N+](=O)[O-].Cl
InChIInChI=1S/C10H15N3O3.ClH/c1-6-2-3-7(8(12)4-5-11)10(14)9(6)13(15)16;/h2-3,8,14H,4-5,11-12H2,1H3;1H/t8-;/m0./s1
InChIKeyIXJCJVGNKIYDPH-QRPNPIFTSA-N
MW261.71 g/mol
LogP1.38
Rot. Bonds4

About 6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride

6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride (PubChem CID 171255273) has the molecular formula C10H16ClN3O3 and a molecular weight of 261.71 g/mol. Its IUPAC name is 6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride
PubChem CID171255273
Molecular FormulaC10H16ClN3O3
Molecular Weight261.71 g/mol
Exact Mass261.09
IUPAC Name6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride
SMILESCc1ccc([C@@H](N)CCN)c(O)c1[N+](=O)[O-].Cl
InChIInChI=1S/C10H15N3O3.ClH/c1-6-2-3-7(8(12)4-5-11)10(14)9(6)13(15)16;/h2-3,8,14H,4-5,11-12H2,1H3;1H/t8-;/m0./s1
InChIKeyIXJCJVGNKIYDPH-QRPNPIFTSA-N
XLogP1.38
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol
CID 171258607
6-[(1R)-1-aminopropyl]-3-methyl-2-nitrophenol
CID 131506151
6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258574
6-[(R)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131475393
6-[(S)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131556344
1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780
6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol
CID 171255254
6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258604
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299157
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299155
(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171217794
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride?
The IUPAC name of 6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride (CID 171255273) is 6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride.
What is the SMILES notation for 6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride?
The canonical SMILES for 6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride is Cc1ccc([C@@H](N)CCN)c(O)c1[N+](=O)[O-].Cl.
What is the InChIKey of 6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride?
The InChIKey is IXJCJVGNKIYDPH-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H15N3O3.ClH/c1-6-2-3-7(8(12)4-5-11)10(14)9(6)13(15)16;/h2-3,8,14H,4-5,11-12H2,1H3;1H/t8-;/m0./s1.
What are the key properties of 6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride?
6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride has a molecular weight of 261.71 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171255273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).