3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid

C20H33ClN2O2 — CID 3829758

IUPAC3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid
SMILESCCCCCNCC(C(=O)O)C(NCCCCC)c1ccc(Cl)cc1
InChIInChI=1S/C20H33ClN2O2/c1-3-5-7-13-22-15-18(20(24)25)19(23-14-8-6-4-2)16-9-11-17(21)12-10-16/h9-12,18-19,22-23H,3-8,13-15H2,1-2H3,(H,24,25)
InChIKeyQEGUOBXJWXTRTR-UHFFFAOYSA-N
MW368.95 g/mol
LogP4.64
Rot. Bonds14

About 3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid

3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid (PubChem CID 3829758) has the molecular formula C20H33ClN2O2 and a molecular weight of 368.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid
PubChem CID3829758
Molecular FormulaC20H33ClN2O2
Molecular Weight368.95 g/mol
Exact Mass368.22
IUPAC Name3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid
SMILESCCCCCNCC(C(=O)O)C(NCCCCC)c1ccc(Cl)cc1
InChIInChI=1S/C20H33ClN2O2/c1-3-5-7-13-22-15-18(20(24)25)19(23-14-8-6-4-2)16-9-11-17(21)12-10-16/h9-12,18-19,22-23H,3-8,13-15H2,1-2H3,(H,24,25)
InChIKeyQEGUOBXJWXTRTR-UHFFFAOYSA-N
XLogP4.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.95
LogP ≤ 54.64
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

(2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone
CID 94469742
1-(4-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine
CID 110827055
2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine
CID 63501756
2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250406
2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]hexanoic acid
CID 82312954
1-(4-chlorophenyl)-2-(hexylamino)ethanone
CID 82101441
1-(4-chlorophenyl)-2-methyl-N-propylhexan-1-amine
CID 114246234
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
2-(4-chlorophenyl)-N-propylnonan-1-amine
CID 79438605
N-[2-(4-chlorophenoxy)propyl]heptan-1-amine
CID 54797550
2-(4-chlorophenyl)-N-propyloctan-1-amine
CID 79437453

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid (CID 3829758) is 3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid is CCCCCNCC(C(=O)O)C(NCCCCC)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid?
The InChIKey is QEGUOBXJWXTRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN2O2/c1-3-5-7-13-22-15-18(20(24)25)19(23-14-8-6-4-2)16-9-11-17(21)12-10-16/h9-12,18-19,22-23H,3-8,13-15H2,1-2H3,(H,24,25).
What are the key properties of 3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid?
3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid has a molecular weight of 368.95 g/mol, XLogP of 4.64, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid is sourced from PubChem (CID 3829758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).