4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride

C12H20Cl2N2O2 — CID 17159605

IUPAC4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
SMILESCNCCCNCc1ccc(C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C12H18N2O2.2ClH/c1-13-7-2-8-14-9-10-3-5-11(6-4-10)12(15)16;;/h3-6,13-14H,2,7-9H2,1H3,(H,15,16);2*1H
InChIKeyLYCSIXBYDQLCKZ-UHFFFAOYSA-N
MW295.21 g/mol
LogP1.93
Rot. Bonds7

About 4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride

4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride (PubChem CID 17159605) has the molecular formula C12H20Cl2N2O2 and a molecular weight of 295.21 g/mol. Its IUPAC name is 4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
PubChem CID17159605
Molecular FormulaC12H20Cl2N2O2
Molecular Weight295.21 g/mol
Exact Mass294.09
IUPAC Name4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
SMILESCNCCCNCc1ccc(C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C12H18N2O2.2ClH/c1-13-7-2-8-14-9-10-3-5-11(6-4-10)12(15)16;;/h3-6,13-14H,2,7-9H2,1H3,(H,15,16);2*1H
InChIKeyLYCSIXBYDQLCKZ-UHFFFAOYSA-N
XLogP1.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-phosphonoethylamino)methyl]benzoic acid
CID 154020772
4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride
CID 17157552
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid
CID 102535651
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
N-methyl-N'-[4-[[4-[[4-[4-(methylamino)butylamino]butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine
CID 71765356
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
N'-[(4-fluorophenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720014

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride (CID 17159605) is 4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride is CNCCCNCc1ccc(C(=O)O)cc1.Cl.Cl.
What is the InChIKey of 4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride?
The InChIKey is LYCSIXBYDQLCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.2ClH/c1-13-7-2-8-14-9-10-3-5-11(6-4-10)12(15)16;;/h3-6,13-14H,2,7-9H2,1H3,(H,15,16);2*1H.
What are the key properties of 4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride?
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride has a molecular weight of 295.21 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 17159605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).