(2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride

C14H27ClN2O3 — CID 45262289

IUPAC(2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCC(C)(C)C(=O)NCOC(=O)C1CCC(CN)CC1.Cl
InChIInChI=1S/C14H26N2O3.ClH/c1-14(2,3)13(18)16-9-19-12(17)11-6-4-10(8-15)5-7-11;/h10-11H,4-9,15H2,1-3H3,(H,16,18);1H
InChIKeyNEEUYPGQUDJVNW-UHFFFAOYSA-N
MW306.83 g/mol
LogP1.84
Rot. Bonds4

About (2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride

(2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride (PubChem CID 45262289) has the molecular formula C14H27ClN2O3 and a molecular weight of 306.83 g/mol. Its IUPAC name is (2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
PubChem CID45262289
Molecular FormulaC14H27ClN2O3
Molecular Weight306.83 g/mol
Exact Mass306.17
IUPAC Name(2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCC(C)(C)C(=O)NCOC(=O)C1CCC(CN)CC1.Cl
InChIInChI=1S/C14H26N2O3.ClH/c1-14(2,3)13(18)16-9-19-12(17)11-6-4-10(8-15)5-7-11;/h10-11H,4-9,15H2,1-3H3,(H,16,18);1H
InChIKeyNEEUYPGQUDJVNW-UHFFFAOYSA-N
XLogP1.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.83
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of (2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride (CID 45262289) is (2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for (2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for (2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride is CC(C)(C)C(=O)NCOC(=O)C1CCC(CN)CC1.Cl.
What is the InChIKey of (2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is NEEUYPGQUDJVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3.ClH/c1-14(2,3)13(18)16-9-19-12(17)11-6-4-10(8-15)5-7-11;/h10-11H,4-9,15H2,1-3H3,(H,16,18);1H.
What are the key properties of (2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
(2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 306.83 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45262289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).