methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate

C14H21ClN2O2 — CID 107441442

IUPACmethyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCC(CN)C(C)C
InChIInChI=1S/C14H21ClN2O2/c1-9(2)10(7-16)8-17-13-5-4-11(15)6-12(13)14(18)19-3/h4-6,9-10,17H,7-8,16H2,1-3H3
InChIKeySGGKDNXALUZGPU-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.77
Rot. Bonds6

About methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate

methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate (PubChem CID 107441442) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate
PubChem CID107441442
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Namemethyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCC(CN)C(C)C
InChIInChI=1S/C14H21ClN2O2/c1-9(2)10(7-16)8-17-13-5-4-11(15)6-12(13)14(18)19-3/h4-6,9-10,17H,7-8,16H2,1-3H3
InChIKeySGGKDNXALUZGPU-UHFFFAOYSA-N
XLogP2.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738
N'-(2-bromo-4-chlorophenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107442489
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate
CID 61173703
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzamide
CID 107441566
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid
CID 107441688
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81412886
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate (CID 107441442) is methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NCC(CN)C(C)C.
What is the InChIKey of methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate?
The InChIKey is SGGKDNXALUZGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-9(2)10(7-16)8-17-13-5-4-11(15)6-12(13)14(18)19-3/h4-6,9-10,17H,7-8,16H2,1-3H3.
What are the key properties of methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate?
methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate has a molecular weight of 284.79 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate is sourced from PubChem (CID 107441442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).