1-benzyl-5-methyl-4-nitroazepan-3-ol

C14H20N2O3 — CID 11680540

IUPAC1-benzyl-5-methyl-4-nitroazepan-3-ol
SMILESCC1CCN(Cc2ccccc2)CC(O)C1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-11-7-8-15(9-12-5-3-2-4-6-12)10-13(17)14(11)16(18)19/h2-6,11,13-14,17H,7-10H2,1H3
InChIKeyCMLHFOVDJBOQMH-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.53
Rot. Bonds3

About 1-benzyl-5-methyl-4-nitroazepan-3-ol

1-benzyl-5-methyl-4-nitroazepan-3-ol (PubChem CID 11680540) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-benzyl-5-methyl-4-nitroazepan-3-ol.

Molecular Properties

Compound Name1-benzyl-5-methyl-4-nitroazepan-3-ol
PubChem CID11680540
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-benzyl-5-methyl-4-nitroazepan-3-ol
SMILESCC1CCN(Cc2ccccc2)CC(O)C1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-11-7-8-15(9-12-5-3-2-4-6-12)10-13(17)14(11)16(18)19/h2-6,11,13-14,17H,7-10H2,1H3
InChIKeyCMLHFOVDJBOQMH-UHFFFAOYSA-N
XLogP1.53
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
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

(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897
(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
1-benzyl-3-hydroxypiperidine-4-carboxamide
CID 146447166
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
1-benzyl-4-(iodomethyl)piperidin-3-ol
CID 71649873
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-4-nitroazepan-3-ol?
The IUPAC name of 1-benzyl-5-methyl-4-nitroazepan-3-ol (CID 11680540) is 1-benzyl-5-methyl-4-nitroazepan-3-ol.
What is the SMILES notation for 1-benzyl-5-methyl-4-nitroazepan-3-ol?
The canonical SMILES for 1-benzyl-5-methyl-4-nitroazepan-3-ol is CC1CCN(Cc2ccccc2)CC(O)C1[N+](=O)[O-].
What is the InChIKey of 1-benzyl-5-methyl-4-nitroazepan-3-ol?
The InChIKey is CMLHFOVDJBOQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11-7-8-15(9-12-5-3-2-4-6-12)10-13(17)14(11)16(18)19/h2-6,11,13-14,17H,7-10H2,1H3.
What are the key properties of 1-benzyl-5-methyl-4-nitroazepan-3-ol?
1-benzyl-5-methyl-4-nitroazepan-3-ol has a molecular weight of 264.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-4-nitroazepan-3-ol is sourced from PubChem (CID 11680540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).