2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride

C13H28ClN3O3 — CID 161011077

IUPAC2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride
SMILESCCCC/C(N)=N\CC(=O)O.Cl.[H]/N=C(/CCCC)OC
InChIInChI=1S/C7H14N2O2.C6H13NO.ClH/c1-2-3-4-6(8)9-5-7(10)11;1-3-4-5-6(7)8-2;/h2-5H2,1H3,(H2,8,9)(H,10,11);7H,3-5H2,1-2H3;1H/b;7-6-;
InChIKeyRKBBXKQFYMNJQF-IICHUWEQSA-N
MW309.84 g/mol
LogP2.84
Rot. Bonds8

About 2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride

2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride (PubChem CID 161011077) has the molecular formula C13H28ClN3O3 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride.

Molecular Properties

Compound Name2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride
PubChem CID161011077
Molecular FormulaC13H28ClN3O3
Molecular Weight309.84 g/mol
Exact Mass309.18
IUPAC Name2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride
SMILESCCCC/C(N)=N\CC(=O)O.Cl.[H]/N=C(/CCCC)OC
InChIInChI=1S/C7H14N2O2.C6H13NO.ClH/c1-2-3-4-6(8)9-5-7(10)11;1-3-4-5-6(7)8-2;/h2-5H2,1H3,(H2,8,9)(H,10,11);7H,3-5H2,1-2H3;1H/b;7-6-;
InChIKeyRKBBXKQFYMNJQF-IICHUWEQSA-N
XLogP2.84
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 8-imino-8-methoxyoctanoate;hydrochloride
CID 87545938
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride
CID 159321706
ethyl 6-amino-6-oxohexanimidate;hydrochloride
CID 87460116
pentanoic acid;urea;hydrochloride
CID 174794672
4-dodecoxy-4-iminobutanoic acid
CID 174501852
2-iminohexanoic acid
CID 54447751
N'-(2,2-dimethoxyethyl)pentanimidamide
CID 126622878
methyl 3-bromopropanimidate;hydrochloride
CID 141462308
N'-diazenylpentanimidamide
CID 143625651
carbamimidoyl pentanoate;copper
CID 175946944
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856
heptyl octanimidate
CID 18721401

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride?
The IUPAC name of 2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride (CID 161011077) is 2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride.
What is the SMILES notation for 2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride?
The canonical SMILES for 2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride is CCCC/C(N)=N\CC(=O)O.Cl.[H]/N=C(/CCCC)OC.
What is the InChIKey of 2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride?
The InChIKey is RKBBXKQFYMNJQF-IICHUWEQSA-N. The full InChI is InChI=1S/C7H14N2O2.C6H13NO.ClH/c1-2-3-4-6(8)9-5-7(10)11;1-3-4-5-6(7)8-2;/h2-5H2,1H3,(H2,8,9)(H,10,11);7H,3-5H2,1-2H3;1H/b;7-6-;.
What are the key properties of 2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride?
2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride is sourced from PubChem (CID 161011077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).