6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid

C8H16N2O2 — CID 174842658

IUPAC6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid
SMILESCC(=CC(CN)CCN)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-6(8(11)12)4-7(5-10)2-3-9/h4,7H,2-3,5,9-10H2,1H3,(H,11,12)
InChIKeyYMXFZSPPDZDEKL-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.06
Rot. Bonds5

About 6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid

6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid (PubChem CID 174842658) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid
PubChem CID174842658
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid
SMILESCC(=CC(CN)CCN)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-6(8(11)12)4-7(5-10)2-3-9/h4,7H,2-3,5,9-10H2,1H3,(H,11,12)
InChIKeyYMXFZSPPDZDEKL-UHFFFAOYSA-N
XLogP-0.06
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid
CID 87558406
(Z)-4-ethyl-2-methyloct-2-enoic acid
CID 5354816
(E)-4,4-diamino-2-methylbut-2-enoic acid
CID 122514989
acetic acid;1,3-diaminopropan-2-ol;ethane-1,2-diamine
CID 160667844
(E)-4-ethyl-2-methylundec-2-enoic acid
CID 23505055
2-methyl-4-propyldec-2-enoic acid
CID 173472927
4-(diethylamino)-2-methylhept-2-enoic acid
CID 173094922
(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
CID 57430856
acetic acid;alumane;propane-1,3-diamine
CID 173265651
(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
CID 87997943
(E)-4-amino-2,5-dimethylhex-2-enoic acid
CID 22922617
acetic acid;copper;ethane-1,2-diamine
CID 88782929

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid?
The IUPAC name of 6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid (CID 174842658) is 6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid.
What is the SMILES notation for 6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid?
The canonical SMILES for 6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid is CC(=CC(CN)CCN)C(=O)O.
What is the InChIKey of 6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid?
The InChIKey is YMXFZSPPDZDEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6(8(11)12)4-7(5-10)2-3-9/h4,7H,2-3,5,9-10H2,1H3,(H,11,12).
What are the key properties of 6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid?
6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid has a molecular weight of 172.23 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid is sourced from PubChem (CID 174842658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).