1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol

C16H26N4O3 — CID 111105714

IUPAC1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)CN(C)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H26N4O3/c1-17-7-9-19(10-8-17)13-15(21)12-18(2)11-14-5-3-4-6-16(14)20(22)23/h3-6,15,21H,7-13H2,1-2H3
InChIKeyUDPYAPDEVQFCTA-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.63
Rot. Bonds7

About 1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 111105714) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID111105714
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)CN(C)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H26N4O3/c1-17-7-9-19(10-8-17)13-15(21)12-18(2)11-14-5-3-4-6-16(14)20(22)23/h3-6,15,21H,7-13H2,1-2H3
InChIKeyUDPYAPDEVQFCTA-UHFFFAOYSA-N
XLogP0.63
TPSA73.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658986
(2S)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658997
5-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]-2-nitrobenzonitrile
CID 86805517
1-[(2-fluorophenyl)methyl-methylamino]-3-piperazin-1-ylpropan-2-ol
CID 65449817
1-[[2-(dimethylamino)phenyl]methyl-methylamino]-3-morpholin-4-ylpropan-2-ol
CID 111916375
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
1-[(2-fluorophenyl)methyl-methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904922
1-[(2-methoxyphenyl)methyl-methylamino]-3-piperazin-1-ylpropan-2-ol
CID 65449633
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 107351197
2-(dibenzylamino)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 166191408
(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpyridine-2-carboxamide
CID 111695265

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 111105714) is 1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(CC(O)CN(C)Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is UDPYAPDEVQFCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-17-7-9-19(10-8-17)13-15(21)12-18(2)11-14-5-3-4-6-16(14)20(22)23/h3-6,15,21H,7-13H2,1-2H3.
What are the key properties of 1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 322.41 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 111105714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).