acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine

C16H34N4O4 — CID 67721530

IUPACacetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine
SMILESCC(=O)O.NC1CCC(N)CC1.NC1CCC(NCC(=O)O)CC1
InChIInChI=1S/C8H16N2O2.C6H14N2.C2H4O2/c9-6-1-3-7(4-2-6)10-5-8(11)12;7-5-1-2-6(8)4-3-5;1-2(3)4/h6-7,10H,1-5,9H2,(H,11,12);5-6H,1-4,7-8H2;1H3,(H,3,4)
InChIKeyLKIUCDFRVHGIFR-UHFFFAOYSA-N
MW346.47 g/mol
LogP0.24
Rot. Bonds3

About acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine

acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine (PubChem CID 67721530) has the molecular formula C16H34N4O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine.

Molecular Properties

Compound Nameacetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine
PubChem CID67721530
Molecular FormulaC16H34N4O4
Molecular Weight346.47 g/mol
Exact Mass346.26
IUPAC Nameacetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine
SMILESCC(=O)O.NC1CCC(N)CC1.NC1CCC(NCC(=O)O)CC1
InChIInChI=1S/C8H16N2O2.C6H14N2.C2H4O2/c9-6-1-3-7(4-2-6)10-5-8(11)12;7-5-1-2-6(8)4-3-5;1-2(3)4/h6-7,10H,1-5,9H2,(H,11,12);5-6H,1-4,7-8H2;1H3,(H,3,4)
InChIKeyLKIUCDFRVHGIFR-UHFFFAOYSA-N
XLogP0.24
TPSA164.69 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopropylamino)acetic acid
CID 21197388
2-[(1-acetylpiperidin-4-yl)amino]acetic acid
CID 22034312
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CID 66567767
2-[(4-aminocyclohexyl)amino]-1-phenylethanone
CID 54572830
2-(thian-4-ylamino)acetic acid
CID 43511382
sodium;2-(cyclohexylamino)acetic acid;hydroxide
CID 164959041
2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride
CID 67719383
2-[(1-ethylpiperidin-4-yl)amino]acetic acid
CID 43135208
2-(cyclohexylamino)acetic acid;cyclopentanecarboxylic acid
CID 174421767
1-(cyclobutylamino)propan-2-one
CID 21335373
3-[[2-(cyclopropylamino)acetyl]amino]butanoic acid
CID 61160049
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)acetic acid
CID 43774214

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine?
The IUPAC name of acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine (CID 67721530) is acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine.
What is the SMILES notation for acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine?
The canonical SMILES for acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine is CC(=O)O.NC1CCC(N)CC1.NC1CCC(NCC(=O)O)CC1.
What is the InChIKey of acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine?
The InChIKey is LKIUCDFRVHGIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2.C6H14N2.C2H4O2/c9-6-1-3-7(4-2-6)10-5-8(11)12;7-5-1-2-6(8)4-3-5;1-2(3)4/h6-7,10H,1-5,9H2,(H,11,12);5-6H,1-4,7-8H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine?
acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine has a molecular weight of 346.47 g/mol, XLogP of 0.24, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine is sourced from PubChem (CID 67721530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).