2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol

C14H21N3O3 — CID 102605159

IUPAC2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
SMILESCc1cccc(N2CCCN(CCO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-12-4-2-5-13(14(12)17(19)20)16-7-3-6-15(8-9-16)10-11-18/h2,4-5,18H,3,6-11H2,1H3
InChIKeyCHBSLZQOAVYUEA-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.41
Rot. Bonds4

About 2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol

2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 102605159) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
PubChem CID102605159
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
SMILESCc1cccc(N2CCCN(CCO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-12-4-2-5-13(14(12)17(19)20)16-7-3-6-15(8-9-16)10-11-18/h2,4-5,18H,3,6-11H2,1H3
InChIKeyCHBSLZQOAVYUEA-UHFFFAOYSA-N
XLogP1.41
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
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

2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 107226740
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
CID 107223439
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid
CID 107223336
2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824669
[(3R)-3-methyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 100641457
2-nitro-3-(4-propylpiperazin-1-yl)aniline
CID 80756430
1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one
CID 107223361
2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 63309676
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol (CID 102605159) is 2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol is Cc1cccc(N2CCCN(CCO)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is CHBSLZQOAVYUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-12-4-2-5-13(14(12)17(19)20)16-7-3-6-15(8-9-16)10-11-18/h2,4-5,18H,3,6-11H2,1H3.
What are the key properties of 2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 279.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 102605159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).