3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid

C15H22N2O5 — CID 52997170

IUPAC3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid
SMILESCOc1ccc(C=O)cc1CNC1CCCCC1.O=[N+]([O-])O
InChIInChI=1S/C15H21NO2.HNO3/c1-18-15-8-7-12(11-17)9-13(15)10-16-14-5-3-2-4-6-14;2-1(3)4/h7-9,11,14,16H,2-6,10H2,1H3;(H,2,3,4)
InChIKeyNMJWNEMRUAKTNJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.58
Rot. Bonds5

About 3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid

3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid (PubChem CID 52997170) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid.

Molecular Properties

Compound Name3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid
PubChem CID52997170
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid
SMILESCOc1ccc(C=O)cc1CNC1CCCCC1.O=[N+]([O-])O
InChIInChI=1S/C15H21NO2.HNO3/c1-18-15-8-7-12(11-17)9-13(15)10-16-14-5-3-2-4-6-14;2-1(3)4/h7-9,11,14,16H,2-6,10H2,1H3;(H,2,3,4)
InChIKeyNMJWNEMRUAKTNJ-UHFFFAOYSA-N
XLogP2.58
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
CID 90484155
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine
CID 787242
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine;hydrobromide
CID 75531363
N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 167726962
N-[(2-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331524
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
CID 43615162
N-[(2-methoxy-4,5-dimethylphenyl)methyl]cyclobutanamine
CID 82493922
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine
CID 791926

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid?
The IUPAC name of 3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid (CID 52997170) is 3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid.
What is the SMILES notation for 3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid?
The canonical SMILES for 3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid is COc1ccc(C=O)cc1CNC1CCCCC1.O=[N+]([O-])O.
What is the InChIKey of 3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid?
The InChIKey is NMJWNEMRUAKTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.HNO3/c1-18-15-8-7-12(11-17)9-13(15)10-16-14-5-3-2-4-6-14;2-1(3)4/h7-9,11,14,16H,2-6,10H2,1H3;(H,2,3,4).
What are the key properties of 3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid?
3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid has a molecular weight of 310.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid is sourced from PubChem (CID 52997170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).