methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride

C12H26Cl2N2O2 — CID 70135287

IUPACmethyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride
SMILESCOC(=O)CCCN(C)C1CCC(N)CC1.Cl.Cl
InChIInChI=1S/C12H24N2O2.2ClH/c1-14(9-3-4-12(15)16-2)11-7-5-10(13)6-8-11;;/h10-11H,3-9,13H2,1-2H3;2*1H
InChIKeyKVIUZDHBVUQDAK-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.98
Rot. Bonds5

About methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride

methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride (PubChem CID 70135287) has the molecular formula C12H26Cl2N2O2 and a molecular weight of 301.26 g/mol. Its IUPAC name is methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride
PubChem CID70135287
Molecular FormulaC12H26Cl2N2O2
Molecular Weight301.26 g/mol
Exact Mass300.14
IUPAC Namemethyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride
SMILESCOC(=O)CCCN(C)C1CCC(N)CC1.Cl.Cl
InChIInChI=1S/C12H24N2O2.2ClH/c1-14(9-3-4-12(15)16-2)11-7-5-10(13)6-8-11;;/h10-11H,3-9,13H2,1-2H3;2*1H
InChIKeyKVIUZDHBVUQDAK-UHFFFAOYSA-N
XLogP1.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-aminocyclohexyl)-methylamino]-N-methylbutanamide
CID 79120771
methyl 4-[methyl-(3-methylcyclohexyl)amino]butanoate
CID 61446295
4-N-(4-methoxybutyl)-4-N-methylcyclohexane-1,4-diamine
CID 115741538
methyl 4-[(2-hydroxycyclohexyl)-methylamino]butanoate
CID 62013260
methyl 4-[methyl-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]butanoate
CID 124564597
methyl 4-[[2-(aminomethyl)cyclopentyl]-methylamino]butanoate
CID 63382843
methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate
CID 79114779
methyl 4-[cyclopentylmethyl(methyl)amino]butanoate
CID 62013646
ethyl 2-[(4-aminocyclohexyl)-methylamino]acetate
CID 79121417
5-[(4-ethylcyclohexyl)-methylamino]pentan-2-one
CID 61449187
methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
ethyl 6-[(4-aminocyclohexyl)-ethylamino]hexanoate
CID 79116311

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride?
The IUPAC name of methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride (CID 70135287) is methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride.
What is the SMILES notation for methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride?
The canonical SMILES for methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride is COC(=O)CCCN(C)C1CCC(N)CC1.Cl.Cl.
What is the InChIKey of methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride?
The InChIKey is KVIUZDHBVUQDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2.2ClH/c1-14(9-3-4-12(15)16-2)11-7-5-10(13)6-8-11;;/h10-11H,3-9,13H2,1-2H3;2*1H.
What are the key properties of methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride?
methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride has a molecular weight of 301.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride is sourced from PubChem (CID 70135287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).