2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride

C9H20ClN3O2 — CID 87276238

IUPAC2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride
SMILESC=CCC(C(=O)O)N(CCN)CCN.Cl
InChIInChI=1S/C9H19N3O2.ClH/c1-2-3-8(9(13)14)12(6-4-10)7-5-11;/h2,8H,1,3-7,10-11H2,(H,13,14);1H
InChIKeyQWTDWMNBNMCNMM-UHFFFAOYSA-N
MW237.73 g/mol
LogP-0.34
Rot. Bonds8

About 2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride

2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride (PubChem CID 87276238) has the molecular formula C9H20ClN3O2 and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride
PubChem CID87276238
Molecular FormulaC9H20ClN3O2
Molecular Weight237.73 g/mol
Exact Mass237.12
IUPAC Name2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride
SMILESC=CCC(C(=O)O)N(CCN)CCN.Cl
InChIInChI=1S/C9H19N3O2.ClH/c1-2-3-8(9(13)14)12(6-4-10)7-5-11;/h2,8H,1,3-7,10-11H2,(H,13,14);1H
InChIKeyQWTDWMNBNMCNMM-UHFFFAOYSA-N
XLogP-0.34
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid
CID 51032729
2-(Propan-2-ylamino)pent-4-enoic acid
CID 81773050
4-Amino-2-[2-aminoethyl(prop-2-enyl)amino]butanoic acid
CID 87059533
2-[Bis(2-aminoethyl)amino]pent-4-enoic acid
CID 87084461
2-[Bis(1-aminoethyl)amino]pent-4-enoic acid
CID 87084462
2-(Carboxymethylamino)pent-4-enoic acid
CID 87158121
2-[Bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride
CID 87276237
(S)-2-(Methylamino)-4-pentenoic Acid Hydrochloride
CID 87400290
(2R)-2-(methylamino)pent-4-enoic acid;hydrochloride
CID 87400893
2-[2-(Dimethylamino)pent-4-enylamino]acetic acid;hydrochloride
CID 88327219
Sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate
CID 88624736
2-(2-Formamidoethylamino)pent-4-enoic acid
CID 88766406

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride?
The IUPAC name of 2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride (CID 87276238) is 2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride.
What is the SMILES notation for 2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride?
The canonical SMILES for 2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride is C=CCC(C(=O)O)N(CCN)CCN.Cl.
What is the InChIKey of 2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride?
The InChIKey is QWTDWMNBNMCNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2.ClH/c1-2-3-8(9(13)14)12(6-4-10)7-5-11;/h2,8H,1,3-7,10-11H2,(H,13,14);1H.
What are the key properties of 2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride?
2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride has a molecular weight of 237.73 g/mol, XLogP of -0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride is sourced from PubChem (CID 87276238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).