[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol

C15H21N3O5 — CID 56800064

IUPAC[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-10-4-3-6-16(7-5-10)15-13(17(20)21)8-12(9-19)11(2)14(15)18(22)23/h8,10,19H,3-7,9H2,1-2H3
InChIKeyNTQRUIKGNHKGMW-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.93
Rot. Bonds4

About [2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol

[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol (PubChem CID 56800064) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
PubChem CID56800064
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-10-4-3-6-16(7-5-10)15-13(17(20)21)8-12(9-19)11(2)14(15)18(22)23/h8,10,19H,3-7,9H2,1-2H3
InChIKeyNTQRUIKGNHKGMW-UHFFFAOYSA-N
XLogP2.93
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
CID 133286669
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
CID 133447834
[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
CID 133315551
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133332456
[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
CID 133272207
[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133453671
[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
CID 133332906
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
CID 133354219
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
CID 133476616
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol?
The IUPAC name of [2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol (CID 56800064) is [2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol?
The canonical SMILES for [2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(N2CCCC(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of [2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol?
The InChIKey is NTQRUIKGNHKGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-10-4-3-6-16(7-5-10)15-13(17(20)21)8-12(9-19)11(2)14(15)18(22)23/h8,10,19H,3-7,9H2,1-2H3.
What are the key properties of [2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol?
[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol has a molecular weight of 323.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 56800064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).