methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate

C22H39N3O2 — CID 59850572

IUPACmethyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OC)Cc1ccc(CN)cc1
InChIInChI=1S/C22H39N3O2/c1-4-13-24(14-5-2)15-6-7-16-25(17-12-22(26)27-3)19-21-10-8-20(18-23)9-11-21/h8-11H,4-7,12-19,23H2,1-3H3
InChIKeyAENYLPADKQONFN-UHFFFAOYSA-N
MW377.57 g/mol
LogP3.41
Rot. Bonds15

About methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate

methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate (PubChem CID 59850572) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
PubChem CID59850572
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Namemethyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OC)Cc1ccc(CN)cc1
InChIInChI=1S/C22H39N3O2/c1-4-13-24(14-5-2)15-6-7-16-25(17-12-22(26)27-3)19-21-10-8-20(18-23)9-11-21/h8-11H,4-7,12-19,23H2,1-3H3
InChIKeyAENYLPADKQONFN-UHFFFAOYSA-N
XLogP3.41
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine
CID 158083209
methyl 3-[(4-ethylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78983733
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
CID 66941409
methyl 3-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]propanoate
CID 110008646
methyl 3-(dihexylamino)propanoate
CID 11032971
methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate
CID 43383874
methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate
CID 63949117
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
methyl 4-aminobutanoate;methyl 4-(dibenzylamino)butanoate
CID 164962319
ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492
methyl 2-[(4-tert-butylphenyl)methyl-propylamino]acetate
CID 61036084
methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate (CID 59850572) is methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate is CCCN(CCC)CCCCN(CCC(=O)OC)Cc1ccc(CN)cc1.
What is the InChIKey of methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The InChIKey is AENYLPADKQONFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-4-13-24(14-5-2)15-6-7-16-25(17-12-22(26)27-3)19-21-10-8-20(18-23)9-11-21/h8-11H,4-7,12-19,23H2,1-3H3.
What are the key properties of methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate has a molecular weight of 377.57 g/mol, XLogP of 3.41, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate is sourced from PubChem (CID 59850572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).